3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid

C22H14ClN3O2 — CID 59419797

IUPAC3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H14ClN3O2/c1-24-17-9-10-20-19(13-17)25-21(11-14-5-7-16(23)8-6-14)26(20)18-4-2-3-15(12-18)22(27)28/h2-10,12-13H,11H2,(H,27,28)
InChIKeyOWAJJENRZOEKQC-UHFFFAOYSA-N
MW387.83 g/mol
LogP5.52
Rot. Bonds4

About 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid

3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid (PubChem CID 59419797) has the molecular formula C22H14ClN3O2 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid
PubChem CID59419797
Molecular FormulaC22H14ClN3O2
Molecular Weight387.83 g/mol
Exact Mass387.08
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H14ClN3O2/c1-24-17-9-10-20-19(13-17)25-21(11-14-5-7-16(23)8-6-14)26(20)18-4-2-3-15(12-18)22(27)28/h2-10,12-13H,11H2,(H,27,28)
InChIKeyOWAJJENRZOEKQC-UHFFFAOYSA-N
XLogP5.52
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid (CID 59419797) is 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid is [C-]#[N+]c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid?
The InChIKey is OWAJJENRZOEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O2/c1-24-17-9-10-20-19(13-17)25-21(11-14-5-7-16(23)8-6-14)26(20)18-4-2-3-15(12-18)22(27)28/h2-10,12-13H,11H2,(H,27,28).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid?
3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid has a molecular weight of 387.83 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-5-isocyanobenzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 59419797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).