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CAS 22757-16-0 2-propenoic acid,1,1′-[1,3-phenylenebis(methylene)] ester molecular structure lightbox
CAS RN: 22757-16-0

2-propenoic acid,1,1′-[1,3-phenylenebis(methylene)] ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250518 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22757-16-0
  • Purity/Analytical Methods: >99.0%
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22757-16-0 / [3-(prop-2-enoyloxymethyl)phenyl]methyl prop-2-enoate

Standard CAS: 22757-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22757-16-0
Multi CAS
No
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
SMILES
C=CC(=O)OCC1=CC(=CC=C1)COC(=O)C=C
InChI
InChI=1S/C14H14O4/c1-3-13(15)17-9-11-6-5-7-12(8-11)10-18-14(16)4-2/h3-8H,1-2,9-10H2
InChIKey
WUGVSRAAQKDLJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
66.43
TPSA
52.6

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.5
Consensus LogP
2.18
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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