3-[3-(3-carboxyphenyl)phenyl]benzoic acid

C20H14O4 — CID 12023925

IUPAC3-[3-(3-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C20H14O4/c21-19(22)17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKeyIXZIQBMGIJKTOW-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.42
Rot. Bonds4

About 3-[3-(3-carboxyphenyl)phenyl]benzoic acid

3-[3-(3-carboxyphenyl)phenyl]benzoic acid (PubChem CID 12023925) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[3-(3-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-carboxyphenyl)phenyl]benzoic acid
PubChem CID12023925
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name3-[3-(3-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C20H14O4/c21-19(22)17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKeyIXZIQBMGIJKTOW-UHFFFAOYSA-N
XLogP4.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-chlorophenyl)benzoic acid
CID 2757419
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
3-pyridin-3-ylbenzoic acid
CID 2795575

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(3-carboxyphenyl)phenyl]benzoic acid (CID 12023925) is 3-[3-(3-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(3-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(3-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(-c3cccc(C(=O)O)c3)c2)c1.
What is the InChIKey of 3-[3-(3-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is IXZIQBMGIJKTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c21-19(22)17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(12-16)20(23)24/h1-12H,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(3-carboxyphenyl)phenyl]benzoic acid?
3-[3-(3-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 12023925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).