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CAS 152270-00-3 1,4-Didodecoxy-2,5-diethynylbenzene molecular structure lightbox
CAS RN: 152270-00-3

1,4-Didodecoxy-2,5-diethynylbenzene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND887538
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152270-00-3 / 1,4-didodecoxy-2,5-diethynylbenzene

Standard CAS: 152270-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152270-00-3
Multi CAS
No
Molecular Formula
C34H54O2
Molecular Weight
494.800000
Exact Mass
494.412381
SMILES
CCCCCCCCCCCCOC1=CC(=C(C=C1C#C)OCCCCCCCCCCCC)C#C
InChI
InChI=1S/C34H54O2/c1-5-9-11-13-15-17-19-21-23-25-27-35-33-29-32(8-4)34(30-31(33)7-3)36-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,29-30H,5-6,9-28H2,1-2H3
InChIKey
WWYFSQMGZADESA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
24
H-bond acceptors
2
Molar refractivity
156.99
TPSA
18.46

LogP / Solubility

WLOGP
10.25
MLOGP
9.05
XLogP3
13.5
Consensus LogP
10.93
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-11.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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