4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid

C29H20O9 — CID 175394432

IUPAC4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C15H10O5.C14H10O4/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,17,18)(H,19,20);1-8H,(H,15,16)(H,17,18)
InChIKeyJMHLALBVMIPBDG-UHFFFAOYSA-N
MW512.47 g/mol
LogP5.06
Rot. Bonds7

About 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid

4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid (PubChem CID 175394432) has the molecular formula C29H20O9 and a molecular weight of 512.47 g/mol. Its IUPAC name is 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid.

Molecular Properties

Compound Name4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
PubChem CID175394432
Molecular FormulaC29H20O9
Molecular Weight512.47 g/mol
Exact Mass512.11
IUPAC Name4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C15H10O5.C14H10O4/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,17,18)(H,19,20);1-8H,(H,15,16)(H,17,18)
InChIKeyJMHLALBVMIPBDG-UHFFFAOYSA-N
XLogP5.06
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenylphthalic acid;dihydrobromide
CID 67683459
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CID 174388121
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CID 161382372
3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
CID 54084972
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
3-(4-hydroxyphenyl)phthalic acid
CID 45486596
hexan-1-ol;3-phenylphthalic acid
CID 175451457
2H-benzotriazole;3-phenylphthalic acid
CID 175494316
3-(4-aminophenyl)phthalic acid
CID 150193527
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
6-(2-phenylphenyl)benzene-1,2,4-tricarboxylic acid
CID 139636462

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid?
The IUPAC name of 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid (CID 175394432) is 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid.
What is the SMILES notation for 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid?
The canonical SMILES for 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid is O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1.O=C(O)c1cccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid?
The InChIKey is JMHLALBVMIPBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5.C14H10O4/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,17,18)(H,19,20);1-8H,(H,15,16)(H,17,18).
What are the key properties of 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid?
4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid has a molecular weight of 512.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid is sourced from PubChem (CID 175394432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).