2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid

C27H18O6 — CID 154122846

IUPAC2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H18O6/c28-25(29)21-10-4-1-7-17(21)16-13-14-20(18-8-2-5-11-22(18)26(30)31)24(15-16)19-9-3-6-12-23(19)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyNMOWIPGGZPVCKI-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.78
Rot. Bonds6

About 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid

2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid (PubChem CID 154122846) has the molecular formula C27H18O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid
PubChem CID154122846
Molecular FormulaC27H18O6
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H18O6/c28-25(29)21-10-4-1-7-17(21)16-13-14-20(18-8-2-5-11-22(18)26(30)31)24(15-16)19-9-3-6-12-23(19)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyNMOWIPGGZPVCKI-UHFFFAOYSA-N
XLogP5.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-[2-(2-carboxyphenyl)-4-chlorophenyl]benzoic acid
CID 90412939
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
acetylene;2-phenylbenzoic acid
CID 67726329
5-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 53218447
2-(4-phosphanylphenyl)benzoic acid
CID 58612433
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
2-(2-carboxyphenyl)-5-chlorobenzoic acid;dihydrochloride
CID 67933497
2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid (CID 154122846) is 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is NMOWIPGGZPVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O6/c28-25(29)21-10-4-1-7-17(21)16-13-14-20(18-8-2-5-11-22(18)26(30)31)24(15-16)19-9-3-6-12-23(19)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid?
2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 438.44 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 154122846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).