4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid

C17H15NO5 — CID 15943706

IUPAC4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1C
InChIInChI=1S/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(16(20)21)8-14(13)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyPOVHVUIKWDUNBF-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.95
Rot. Bonds4

About 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid

4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 15943706) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID15943706
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1C
InChIInChI=1S/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(16(20)21)8-14(13)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyPOVHVUIKWDUNBF-UHFFFAOYSA-N
XLogP2.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
2-[(3,4-dimethylphenyl)carbamoyl]terephthalate
CID 7364814
N-(3,4-dimethylphenyl)-2,3,4-trimethylbenzamide
CID 163590509
5-[(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607082
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
4-[(5-carboxy-2-methoxyphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 53269765
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134
1-N-(4-acetylphenyl)-4-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049646
4-[2-[(3,4-dimethylphenyl)carbamoyl]hydrazinyl]benzoic acid
CID 51062889
5-[3-carboxy-4-[(3-carboxyphenyl)carbamoyl]phenyl]-2-[(3-carboxyphenyl)carbamoyl]benzoic acid
CID 22629828
2-chloro-N-[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 2990559

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid (CID 15943706) is 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is POVHVUIKWDUNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(16(20)21)8-14(13)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 15943706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).