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

C24H20N2O6 — CID 118520306

IUPAC5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)cc3)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C24H20N2O6/c1-13-3-7-16(8-4-13)26-22(28)18-10-6-15(12-20(18)24(31)32)14-5-9-17(21(27)25-2)19(11-14)23(29)30/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyJWSKLORBAIFQJF-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.67
Rot. Bonds6

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

5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 118520306) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
PubChem CID118520306
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)cc3)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C24H20N2O6/c1-13-3-7-16(8-4-13)26-22(28)18-10-6-15(12-20(18)24(31)32)14-5-9-17(21(27)25-2)19(11-14)23(29)30/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyJWSKLORBAIFQJF-UHFFFAOYSA-N
XLogP3.67
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242
5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 159264666
benzene;2-carbamoyl-5-[3-carboxy-4-(methylcarbamoyl)phenyl]benzoic acid;silver
CID 169424102
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
CID 22629828
4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
1-N,5-N,2,4,6-pentamethyl-3-N-(4-methylphenyl)benzene-1,3,5-tricarboxamide
CID 146600216
2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 20733287
4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 161297238

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid (CID 118520306) is 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)cc3)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is JWSKLORBAIFQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-13-3-7-16(8-4-13)26-22(28)18-10-6-15(12-20(18)24(31)32)14-5-9-17(21(27)25-2)19(11-14)23(29)30/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid?
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 432.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 118520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).