[email protected]
CAS 114327-14-9 3-(4-methoxyphenyl)-3-phenylpropanoic acid molecular structure lightbox
CAS RN: 114327-14-9

3-(4-methoxyphenyl)-3-phenylpropanoic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS114327-14-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

114327-14-9 / 3-(4-methoxyphenyl)-3-phenylpropanoic acid

3-(4-Methoxyphenyl)-3-phenylpropanoic acid | MFCD00425978 | NSC631500

Standard CAS: 114327-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114327-14-9
Multi CAS
No
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
SMILES
COC1=CC=C(C=C1)C(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H16O3/c1-19-14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,17,18)
InChIKey
QNXXQSFDCHDCES-UHFFFAOYSA-N
Synonyms
3-(4-Methoxyphenyl)-3-phenylpropanoic acid MFCD00425978 NSC631500 3-(4-methoxyphenyl)-3-phenyl-propanoic acid benzenepropanoic acid, 4-methoxy-beta-phenyl-

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.53
TPSA
46.53

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us