1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid

C21H17ClN2O4 — CID 10318604

IUPAC1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(NC(=O)c2cccc(Cl)c2)n(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H17ClN2O4/c1-12-13(2)24(20(26)14-7-4-3-5-8-14)18(17(12)21(27)28)23-19(25)15-9-6-10-16(22)11-15/h3-11H,1-2H3,(H,23,25)(H,27,28)
InChIKeyNEWOMSLZUGMKTP-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.40
Rot. Bonds4

About 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid

1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 10318604) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid
PubChem CID10318604
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(NC(=O)c2cccc(Cl)c2)n(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H17ClN2O4/c1-12-13(2)24(20(26)14-7-4-3-5-8-14)18(17(12)21(27)28)23-19(25)15-9-6-10-16(22)11-15/h3-11H,1-2H3,(H,23,25)(H,27,28)
InChIKeyNEWOMSLZUGMKTP-UHFFFAOYSA-N
XLogP4.40
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
3,5-dichloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 82811022
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
benzoic acid;3-chlorobenzoic acid
CID 162034638
3-chloro-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 45284583
3-[(3-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914551
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid (CID 10318604) is 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(NC(=O)c2cccc(Cl)c2)n(C(=O)c2ccccc2)c1C.
What is the InChIKey of 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is NEWOMSLZUGMKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-12-13(2)24(20(26)14-7-4-3-5-8-14)18(17(12)21(27)28)23-19(25)15-9-6-10-16(22)11-15/h3-11H,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid?
1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-2-[(3-chlorobenzoyl)amino]-4,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 10318604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).