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

C27H18O6 — CID 86024169

IUPAC4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H18O6/c28-25(29)19-10-4-16(5-11-19)22-2-1-3-23(17-6-12-20(13-7-17)26(30)31)24(22)18-8-14-21(15-9-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyZZZQWPYVMSLFLC-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.78
Rot. Bonds6

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

4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 86024169) has the molecular formula C27H18O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID86024169
Molecular FormulaC27H18O6
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H18O6/c28-25(29)19-10-4-16(5-11-19)22-2-1-3-23(17-6-12-20(13-7-17)26(30)31)24(22)18-8-14-21(15-9-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyZZZQWPYVMSLFLC-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

Bexarotene
CID 82146
9-Anthracenecarboxylic acid
CID 2201
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
1-Naphthoic acid
CID 6847
Arotinoid acid
CID 5289501
3,4-Dimethylbenzoic acid
CID 12073
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
2,6-Naphthalenedicarboxylic acid
CID 14357
2,4,6-Trimethylbenzoic acid
CID 10194
1,4,5,8-Naphthalenetetracarboxylic acid
CID 31422
2-Anthraquinonecarboxylic acid
CID 67030

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid (CID 86024169) is 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is ZZZQWPYVMSLFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O6/c28-25(29)19-10-4-16(5-11-19)22-2-1-3-23(17-6-12-20(13-7-17)26(30)31)24(22)18-8-14-21(15-9-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid?
4-[2,3-bis(4-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 4-[2,3-bis(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 86024169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).