4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid

C16H14ClNO3 — CID 43701836

IUPAC4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C16H14ClNO3/c1-10-8-13(16(20)21)6-7-14(10)18-15(19)12-4-2-11(9-17)3-5-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyPHLKILKWILVMAS-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.68
Rot. Bonds4

About 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid

4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid (PubChem CID 43701836) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
PubChem CID43701836
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C16H14ClNO3/c1-10-8-13(16(20)21)6-7-14(10)18-15(19)12-4-2-11(9-17)3-5-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyPHLKILKWILVMAS-UHFFFAOYSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
CID 67251847
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
4-[(5-ethylfuran-2-carbonyl)amino]-3-methylbenzoic acid
CID 43351217
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
4-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbenzoic acid
CID 107997716
3-methyl-4-(pyridazine-4-carbonylamino)benzoic acid
CID 113352863
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 102851169
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
4-(chloromethyl)-N-(2-fluoro-5-methylphenyl)benzamide
CID 43333534

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid (CID 43701836) is 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid?
The InChIKey is PHLKILKWILVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-8-13(16(20)21)6-7-14(10)18-15(19)12-4-2-11(9-17)3-5-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid?
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 43701836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).