5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid

C30H20N2O10 — CID 22629828

IUPAC5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4cccc(C(=O)O)c4)c(C(=O)O)c3)cc2C(=O)O)c1
InChIInChI=1S/C30H20N2O10/c33-25(31-19-5-1-3-17(11-19)27(35)36)21-9-7-15(13-23(21)29(39)40)16-8-10-22(24(14-16)30(41)42)26(34)32-20-6-2-4-18(12-20)28(37)38/h1-14H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyWPJKECOWYZEYGV-UHFFFAOYSA-N
MW568.49 g/mol
LogP4.65
Rot. Bonds9

About 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid

5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid (PubChem CID 22629828) has the molecular formula C30H20N2O10 and a molecular weight of 568.49 g/mol. Its IUPAC name is 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
PubChem CID22629828
Molecular FormulaC30H20N2O10
Molecular Weight568.49 g/mol
Exact Mass568.11
IUPAC Name5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4cccc(C(=O)O)c4)c(C(=O)O)c3)cc2C(=O)O)c1
InChIInChI=1S/C30H20N2O10/c33-25(31-19-5-1-3-17(11-19)27(35)36)21-9-7-15(13-23(21)29(39)40)16-8-10-22(24(14-16)30(41)42)26(34)32-20-6-2-4-18(12-20)28(37)38/h1-14H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyWPJKECOWYZEYGV-UHFFFAOYSA-N
XLogP4.65
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
3-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674682
3-[[2-(4-methylphenyl)benzoyl]amino]benzoic acid;hydrochloride
CID 70145450
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
2-[(3-prop-1-en-2-ylphenyl)carbamoyl]benzoic acid
CID 118900341
2-[(3-carboxyphenyl)carbamoyl]naphthalene-1-carboxylic acid
CID 163959565
4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896679
3-[(2,6-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 60657143

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid (CID 22629828) is 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4cccc(C(=O)O)c4)c(C(=O)O)c3)cc2C(=O)O)c1.
What is the InChIKey of 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid?
The InChIKey is WPJKECOWYZEYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O10/c33-25(31-19-5-1-3-17(11-19)27(35)36)21-9-7-15(13-23(21)29(39)40)16-8-10-22(24(14-16)30(41)42)26(34)32-20-6-2-4-18(12-20)28(37)38/h1-14H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid?
5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid has a molecular weight of 568.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 22629828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).