![CAS 150809-89-5 Benzoic acid, 4-[[3-Methyl-6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 1,4-phenylene ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/150809-89-5.gif)
CAS RN: 150809-89-5
Benzoic acid, 4-[[3-Methyl-6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 1,4-phenylene ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260622 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS150809-89-5
- Purity/Analytical Methods: >99.0%
150809-89-5 / [4-[4-(3-methyl-6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-methyl-6-prop-2-enoyloxyhexoxy)benzoate
Basic Information
CAS
150809-89-5
Multi CAS
No
Molecular Formula
C40H46O10
Molecular Weight
686.800000
Exact Mass
686.309098
SMILES
CC(CCCOC(=O)C=C)CCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCC(C)CCCOC(=O)C=C
InChI
InChI=1S/C40H46O10/c1-5-37(41)47-25-7-9-29(3)23-27-45-33-15-11-31(12-16-33)39(43)49-35-19-21-36(22-20-35)50-40(44)32-13-17-34(18-14-32)46-28-24-30(4)10-8-26-48-38(42)6-2/h5-6,11-22,29-30H,1-2,7-10,23-28H2,3-4H3
InChIKey
CCZGSGWJFBKJLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
22
H-bond acceptors
10
Molar refractivity
188.57
TPSA
123.66
LogP / Solubility
WLOGP
7.95
MLOGP
7.06
XLogP3
9.4
Consensus LogP
8.14
Log S (ESOL)
-7.92
Class (ESOL)
Insoluble
Log S (Ali)
-10.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.37
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)
-1.26
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
5
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