4-[[4-(chloromethyl)benzoyl]amino]benzoic acid

C15H12ClNO3 — CID 61251560

IUPAC4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1
InChIInChI=1S/C15H12ClNO3/c16-9-10-1-3-11(4-2-10)14(18)17-13-7-5-12(6-8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyCEKBNPUUTRRVQK-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.38
Rot. Bonds4

About 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid

4-[[4-(chloromethyl)benzoyl]amino]benzoic acid (PubChem CID 61251560) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
PubChem CID61251560
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1
InChIInChI=1S/C15H12ClNO3/c16-9-10-1-3-11(4-2-10)14(18)17-13-7-5-12(6-8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyCEKBNPUUTRRVQK-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.38
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]benzoic 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-chlorophenyl)benzamide
CID 43333316
CID 70258691
CID 70258691
4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
CID 114299897
4-[[4-(hydroxycarbamoyl)phenyl]carbamoyl]benzoic acid
CID 86231405
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-(chloromethyl)-N-(3,5-dichloro-4-hydroxyphenyl)benzamide
CID 107679537
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836
4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
CID 67251847
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-[(4-chlorosulfonylbenzoyl)amino]benzoic acid
CID 164925854
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid (CID 61251560) is 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1.
What is the InChIKey of 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid?
The InChIKey is CEKBNPUUTRRVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-9-10-1-3-11(4-2-10)14(18)17-13-7-5-12(6-8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[4-(chloromethyl)benzoyl]amino]benzoic acid?
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid has a molecular weight of 289.72 g/mol, XLogP of 3.38, 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]benzoic acid is sourced from PubChem (CID 61251560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).