2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid

C16H12ClNO4 — CID 85472718

IUPAC2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
SMILESCC(=O)c1cc(NC(=O)c2ccccc2C(=O)O)ccc1Cl
InChIInChI=1S/C16H12ClNO4/c1-9(19)13-8-10(6-7-14(13)17)18-15(20)11-4-2-3-5-12(11)16(21)22/h2-8H,1H3,(H,18,20)(H,21,22)
InChIKeyLLEISXOHVWWGIV-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.49
Rot. Bonds4

About 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid

2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid (PubChem CID 85472718) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
PubChem CID85472718
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
SMILESCC(=O)c1cc(NC(=O)c2ccccc2C(=O)O)ccc1Cl
InChIInChI=1S/C16H12ClNO4/c1-9(19)13-8-10(6-7-14(13)17)18-15(20)11-4-2-3-5-12(11)16(21)22/h2-8H,1H3,(H,18,20)(H,21,22)
InChIKeyLLEISXOHVWWGIV-UHFFFAOYSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetyl-4-chlorophenyl)-2-chlorobenzamide
CID 22888926
2-chloro-5-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343292
5-acetamido-2-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 885622
2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
4-[(2-bromobenzoyl)amino]-2-chlorobenzoic acid
CID 28667151
2-[(3-prop-1-en-2-ylphenyl)carbamoyl]benzoic acid
CID 118900341
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
CID 139947577
5-[(2,5-dichlorobenzoyl)amino]-2-methylbenzoic acid
CID 63653152
N-(3-acetamidophenyl)-2-chlorobenzamide
CID 792012
5-[(2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 63654708
5-[(5-bromo-2-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 63654704

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid (CID 85472718) is 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid is CC(=O)c1cc(NC(=O)c2ccccc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid?
The InChIKey is LLEISXOHVWWGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-9(19)13-8-10(6-7-14(13)17)18-15(20)11-4-2-3-5-12(11)16(21)22/h2-8H,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid?
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid has a molecular weight of 317.73 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 85472718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).