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CAS 172976-68-0 4-[(2-CHLOROPHENYL)HYDROXYPHENYLMETHYL]-BENZOIC ACID molecular structure lightbox
CAS RN: 172976-68-0

4-[(2-CHLOROPHENYL)HYDROXYPHENYLMETHYL]-BENZOIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS172976-68-0
  • Purity/Analytical Methods: >99.0%
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172976-68-0 / 4-[(2-chlorophenyl)-hydroxy-phenylmethyl]benzoic acid

Standard CAS: 172976-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172976-68-0
Multi CAS
No
Molecular Formula
C20H15ClO3
Molecular Weight
338.800000
Exact Mass
338.070972
SMILES
C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(=O)O)(C3=CC=CC=C3Cl)O
InChI
InChI=1S/C20H15ClO3/c21-18-9-5-4-8-17(18)20(24,15-6-2-1-3-7-15)16-12-10-14(11-13-16)19(22)23/h1-13,24H,(H,22,23)
InChIKey
MYQCIJNSLZDQDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
93.4
TPSA
57.53

LogP / Solubility

WLOGP
4.32
MLOGP
3.82
XLogP3
4.2
Consensus LogP
4.11
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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