3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid

C27H18O5 — CID 54084972

IUPAC3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(-c3ccccc3)c(C(=O)O)c2-c2ccccc2)cc1
InChIInChI=1S/C27H18O5/c28-25(19-11-13-20(14-12-19)26(29)30)22-16-15-21(17-7-3-1-4-8-17)24(27(31)32)23(22)18-9-5-2-6-10-18/h1-16H,(H,29,30)(H,31,32)
InChIKeyMPUODEOJBTULHE-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.65
Rot. Bonds6

About 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid

3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid (PubChem CID 54084972) has the molecular formula C27H18O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid.

Molecular Properties

Compound Name3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
PubChem CID54084972
Molecular FormulaC27H18O5
Molecular Weight422.44 g/mol
Exact Mass422.12
IUPAC Name3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(-c3ccccc3)c(C(=O)O)c2-c2ccccc2)cc1
InChIInChI=1S/C27H18O5/c28-25(19-11-13-20(14-12-19)26(29)30)22-16-15-21(17-7-3-1-4-8-17)24(27(31)32)23(22)18-9-5-2-6-10-18/h1-16H,(H,29,30)(H,31,32)
InChIKeyMPUODEOJBTULHE-UHFFFAOYSA-N
XLogP5.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
CID 175394432
2-benzoyl-6-phenylbenzoic acid
CID 174388121
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
phenyl-[2-(2-phenylbenzoyl)phenyl]methanone
CID 141429590
(4-amino-2,3-diphenylphenyl)-phenylmethanone
CID 70223924
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158
2-benzoyl-9-oxofluorene-1-carboxylic acid
CID 165349284
3,4-dibenzoylphthalic acid
CID 22269446
3-(4-carboxyphenyl)-2,6-dihydroxybenzoic acid
CID 175459073
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
6-(2-carboxy-3-phenylphenyl)-3-ethynyl-2-phenylbenzoic acid
CID 87430970

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid?
The IUPAC name of 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid (CID 54084972) is 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid.
What is the SMILES notation for 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid?
The canonical SMILES for 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid is O=C(O)c1ccc(C(=O)c2ccc(-c3ccccc3)c(C(=O)O)c2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid?
The InChIKey is MPUODEOJBTULHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O5/c28-25(19-11-13-20(14-12-19)26(29)30)22-16-15-21(17-7-3-1-4-8-17)24(27(31)32)23(22)18-9-5-2-6-10-18/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid?
3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid has a molecular weight of 422.44 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid is sourced from PubChem (CID 54084972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).