4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid

C16H14ClNO3 — CID 104698206

IUPAC4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid
SMILESCc1cc(C(=O)N(C)c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C16H14ClNO3/c1-10-9-12(5-8-14(10)17)15(19)18(2)13-6-3-11(4-7-13)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyJKPLQOFLNBEIRU-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.62
Rot. Bonds3

About 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid

4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid (PubChem CID 104698206) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid
PubChem CID104698206
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid
SMILESCc1cc(C(=O)N(C)c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C16H14ClNO3/c1-10-9-12(5-8-14(10)17)15(19)18(2)13-6-3-11(4-7-13)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKeyJKPLQOFLNBEIRU-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898
4-[(2,3-dichlorobenzoyl)-methylamino]benzoic acid
CID 104698174
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
4-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]benzoic acid
CID 104698148
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
4-(4-chloro-3-methylphenyl)-3-methylbenzoic acid
CID 53226764
4-bromo-N,3-dimethyl-N-(4-methylphenyl)benzamide
CID 112705888
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
3-amino-N,4-dimethyl-N-phenylbenzamide
CID 16771335
4-[methyl-(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 104697982
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid (CID 104698206) is 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid is Cc1cc(C(=O)N(C)c2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid?
The InChIKey is JKPLQOFLNBEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-9-12(5-8-14(10)17)15(19)18(2)13-6-3-11(4-7-13)16(20)21/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid?
4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid is sourced from PubChem (CID 104698206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).