2-phenylbenzoic acid

C52H40O8 — CID 139056024

IUPAC2-phenylbenzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/4C13H10O2/c4*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4*1-9H,(H,14,15)
InChIKeyQXBDUFUWAYRLST-UHFFFAOYSA-N
MW792.88 g/mol
LogP12.21
Rot. Bonds8

About 2-phenylbenzoic acid

2-phenylbenzoic acid (PubChem CID 139056024) has the molecular formula C52H40O8 and a molecular weight of 792.88 g/mol. Its IUPAC name is 2-phenylbenzoic acid.

Molecular Properties

Compound Name2-phenylbenzoic acid
PubChem CID139056024
Molecular FormulaC52H40O8
Molecular Weight792.88 g/mol
Exact Mass792.27
IUPAC Name2-phenylbenzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/4C13H10O2/c4*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4*1-9H,(H,14,15)
InChIKeyQXBDUFUWAYRLST-UHFFFAOYSA-N
XLogP12.21
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 512.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-phenylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylbenzoic acid?
The IUPAC name of 2-phenylbenzoic acid (CID 139056024) is 2-phenylbenzoic acid.
What is the SMILES notation for 2-phenylbenzoic acid?
The canonical SMILES for 2-phenylbenzoic acid is O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.O=C(O)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenylbenzoic acid?
The InChIKey is QXBDUFUWAYRLST-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H10O2/c4*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4*1-9H,(H,14,15).
What are the key properties of 2-phenylbenzoic acid?
2-phenylbenzoic acid has a molecular weight of 792.88 g/mol, XLogP of 12.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbenzoic acid is sourced from PubChem (CID 139056024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).