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CAS 116903-49-2 1-Propoxy-4-[[4-(trans-4-propylcyclohexyl)phenyl]ethynyl]benzene molecular structure lightbox
CAS RN: 116903-49-2

1-Propoxy-4-[[4-(trans-4-propylcyclohexyl)phenyl]ethynyl]benzene

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250510 200mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250823 1g In stock Shanghai Inquiry
  • Product code: SSC-016744
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116903-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116903-49-2 / 1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-(4-trans-Propylcyclohexyl)-4-[4(4-propyloxyphenyl)ethinyl]-benzol | TRANS-1-(2-(4-PROPOXYPHENYL)ETHYNYL)-4-(4-PROPYLCYCLOHEXYL)BENZENE | 1-Propoxy-4-[[4-(trans-4-propylcyclohexyl)phenyl]ethynyl]benzene

Standard CAS: 116903-49-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116903-49-2
Multi CAS
No
Molecular Formula
C26H32O
Molecular Weight
360.500000
Exact Mass
360.245316
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCCC
InChI
InChI=1S/C26H32O/c1-3-5-21-8-14-24(15-9-21)25-16-10-22(11-17-25)6-7-23-12-18-26(19-13-23)27-20-4-2/h10-13,16-19,21,24H,3-5,8-9,14-15,20H2,1-2H3
InChIKey
KPRYWLQZHXTLHW-UHFFFAOYSA-N
Synonyms
1-(4-trans-Propylcyclohexyl)-4-[4(4-propyloxyphenyl)ethinyl]-benzol TRANS-1-(2-(4-PROPOXYPHENYL)ETHYNYL)-4-(4-PROPYLCYCLOHEXYL)BENZENE 1-Propoxy-4-[[4-(trans-4-propylcyclohexyl)phenyl]ethynyl]benzene MFCD11053434 1-Propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
114.26
TPSA
9.23

LogP / Solubility

WLOGP
6.95
MLOGP
6.13
XLogP3
8.7
Consensus LogP
7.26
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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