2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid

C17H14ClNO4 — CID 3008370

IUPAC2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid
SMILESCN(C)C(=O)c1ccc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C17H14ClNO4/c1-19(2)16(21)11-5-8-13(14(9-11)17(22)23)15(20)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,22,23)
InChIKeyNTCUECYYNQVWGF-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.97
Rot. Bonds4

About 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid

2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid (PubChem CID 3008370) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid
PubChem CID3008370
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid
SMILESCN(C)C(=O)c1ccc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C17H14ClNO4/c1-19(2)16(21)11-5-8-13(14(9-11)17(22)23)15(20)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,22,23)
InChIKeyNTCUECYYNQVWGF-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-(4-Chlorophenyl)-2-hydroxypropyl)-N-methylbenzamide
CID 4165818
6-(4-Chloro-benzoyl)-N,N-dimethyl-phthalamic acid
CID 44462159
2-[2-Carboxy-1-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 145952423
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
2-[(4-chloro-3-fluorophenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 69890058
2-[(4-Chloro-3-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107882965
2-[(4-Chloro-2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 114851039
4-[[(4-Carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
CID 132819880
2-(2-chloro-4-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146081311
2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2994323
2-[(4-Chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079397
4-[4-(4-Chlorophenyl)phenyl]-2-[2-[2-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid
CID 9826950

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid?
The IUPAC name of 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid (CID 3008370) is 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid is CN(C)C(=O)c1ccc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid?
The InChIKey is NTCUECYYNQVWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-19(2)16(21)11-5-8-13(14(9-11)17(22)23)15(20)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,22,23).
What are the key properties of 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid?
2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid has a molecular weight of 331.76 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-5-(dimethylcarbamoyl)benzoic acid is sourced from PubChem (CID 3008370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).