3-phenylbenzoic acid;4-phenylbenzoic acid

C26H20O4 — CID 161256783

IUPAC3-phenylbenzoic acid;4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1.O=C(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/2C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h2*1-9H,(H,14,15)
InChIKeyVCAIMVYWABSSIX-UHFFFAOYSA-N
MW396.44 g/mol
LogP6.10
Rot. Bonds4

About 3-phenylbenzoic acid;4-phenylbenzoic acid

3-phenylbenzoic acid;4-phenylbenzoic acid (PubChem CID 161256783) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-phenylbenzoic acid;4-phenylbenzoic acid.

Molecular Properties

Compound Name3-phenylbenzoic acid;4-phenylbenzoic acid
PubChem CID161256783
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name3-phenylbenzoic acid;4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1.O=C(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/2C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h2*1-9H,(H,14,15)
InChIKeyVCAIMVYWABSSIX-UHFFFAOYSA-N
XLogP6.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-chlorophenyl)benzoic acid
CID 2757419
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
4-[3-(2-aminoacetyl)phenyl]benzoic acid
CID 170860911
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
5-(3-carboxyphenyl)-2-hydroxybenzoic acid
CID 102139788
3-[4-(furan-2-yl)phenyl]benzoic acid
CID 168527049

Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzoic acid;4-phenylbenzoic acid?
The IUPAC name of 3-phenylbenzoic acid;4-phenylbenzoic acid (CID 161256783) is 3-phenylbenzoic acid;4-phenylbenzoic acid.
What is the SMILES notation for 3-phenylbenzoic acid;4-phenylbenzoic acid?
The canonical SMILES for 3-phenylbenzoic acid;4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1.O=C(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-phenylbenzoic acid;4-phenylbenzoic acid?
The InChIKey is VCAIMVYWABSSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h2*1-9H,(H,14,15).
What are the key properties of 3-phenylbenzoic acid;4-phenylbenzoic acid?
3-phenylbenzoic acid;4-phenylbenzoic acid has a molecular weight of 396.44 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzoic acid;4-phenylbenzoic acid is sourced from PubChem (CID 161256783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).