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CAS 116903-48-1 1-[(4-Ethoxyphenyl)ethinyl]-4-(4-trans-propylcyclohexyl)-benzol molecular structure lightbox
CAS RN: 116903-48-1

1-[(4-Ethoxyphenyl)ethinyl]-4-(4-trans-propylcyclohexyl)-benzol

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250614 5g / 25g / 100g / 500g Out of stock 5-7 business days Inquiry
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Batchno.20250304 100g In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20260413 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251002 5g In stock Shanghai, Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS116903-48-1
  • Purity/Analytical Methods: >99.0%
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116903-48-1 / 1-ethoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-ethoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene | 1-[(4-ETHOXYPHENYL)ETHYNYL]-4-(4-PROPYLCYCLOHEXYL)BENZENE | TRANS-1-ETHOXY-4-(2-(4-(4-PROPYLCYCLOHEXYL)PHENYL)ETHYNYL)BENZENE

Standard CAS: 116903-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116903-48-1
Multi CAS
No
Molecular Formula
C25H30O
Molecular Weight
346.500000
Exact Mass
346.229666
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCC
InChI
InChI=1S/C25H30O/c1-3-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26-4-2/h10-13,16-20,23H,3-5,8-9,14-15H2,1-2H3
InChIKey
ADQFOQFNQXFZLH-UHFFFAOYSA-N
Synonyms
1-ethoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene 1-[(4-ETHOXYPHENYL)ETHYNYL]-4-(4-PROPYLCYCLOHEXYL)BENZENE TRANS-1-ETHOXY-4-(2-(4-(4-PROPYLCYCLOHEXYL)PHENYL)ETHYNYL)BENZENE 1-Ethoxy-4-((4-(trans-4-propylcyclohexyl)phenyl)ethynyl)benzene 1-[(4-Ethoxyphenyl)ethinyl]-4-(4-trans-propylcyclohexyl)-benzol

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
109.64
TPSA
9.23

LogP / Solubility

WLOGP
6.56
MLOGP
5.79
XLogP3
8.2
Consensus LogP
6.85
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
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
No
Log Kp (skin permeation)
-0.18

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

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