[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid

C14H13BClNO3 — CID 135741409

IUPAC[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H13BClNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKeyQERRVDPQOPGUDF-UHFFFAOYSA-N
MW289.53 g/mol
LogP0.95
Rot. Bonds4

About [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid

[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid (PubChem CID 135741409) has the molecular formula C14H13BClNO3 and a molecular weight of 289.53 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
PubChem CID135741409
Molecular FormulaC14H13BClNO3
Molecular Weight289.53 g/mol
Exact Mass289.07
IUPAC Name[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H13BClNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKeyQERRVDPQOPGUDF-UHFFFAOYSA-N
XLogP0.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.53
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic 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

[3-[(4-fluorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741408
3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
CID 110823511
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
[3-(ethylcarbamoyl)phenyl]boronic acid
CID 3607123
1-N-[(4-chlorophenyl)methyl]-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054581
N-[(4-chlorophenyl)methyl]-3-(difluoromethoxy)benzamide
CID 2092118
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
N-[(4-chlorophenyl)methyl]-3-pyrazol-1-ylbenzamide
CID 110698140
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
4-amino-N-[(4-chlorophenyl)methyl]-3-fluorobenzamide
CID 55102826
N-[(4-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565294

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid (CID 135741409) is [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid is O=C(NCc1ccc(Cl)cc1)c1cccc(B(O)O)c1.
What is the InChIKey of [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
The InChIKey is QERRVDPQOPGUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18).
What are the key properties of [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid has a molecular weight of 289.53 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 135741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).