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CAS 151464-39-0 Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]phenyl ester molecular structure lightbox
CAS RN: 151464-39-0

Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]phenyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250708 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS151464-39-0
  • Purity/Analytical Methods: >99.0%
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151464-39-0 / [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

Standard CAS: 151464-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151464-39-0
Multi CAS
No
Molecular Formula
C31H38O8
Molecular Weight
538.600000
Exact Mass
538.256668
SMILES
C=CC(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCCCCCCOC(=O)C=C
InChI
InChI=1S/C31H38O8/c1-3-29(32)37-23-11-7-5-9-21-35-26-15-13-25(14-16-26)31(34)39-28-19-17-27(18-20-28)36-22-10-6-8-12-24-38-30(33)4-2/h3-4,13-20H,1-2,5-12,21-24H2
InChIKey
UVWIKVQDCQFPDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
20
H-bond acceptors
8
Molar refractivity
148.08
TPSA
97.36

LogP / Solubility

WLOGP
6.24
MLOGP
5.53
XLogP3
7.1
Consensus LogP
6.29
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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