(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid

C16H11ClN2O2 — CID 114858753

IUPAC(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1-n1cnc2ccccc21
InChIInChI=1S/C16H11ClN2O2/c17-12-7-5-11(6-8-16(20)21)15(9-12)19-10-18-13-3-1-2-4-14(13)19/h1-10H,(H,20,21)/b8-6+
InChIKeyTTWNRXHOVFHWLM-SOFGYWHQSA-N
MW298.73 g/mol
LogP3.78
Rot. Bonds3

About (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid

(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid (PubChem CID 114858753) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid
PubChem CID114858753
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1-n1cnc2ccccc21
InChIInChI=1S/C16H11ClN2O2/c17-12-7-5-11(6-8-16(20)21)15(9-12)19-10-18-13-3-1-2-4-14(13)19/h1-10H,(H,20,21)/b8-6+
InChIKeyTTWNRXHOVFHWLM-SOFGYWHQSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid (CID 114858753) is (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)cc1-n1cnc2ccccc21.
What is the InChIKey of (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid?
The InChIKey is TTWNRXHOVFHWLM-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-12-7-5-11(6-8-16(20)21)15(9-12)19-10-18-13-3-1-2-4-14(13)19/h1-10H,(H,20,21)/b8-6+.
What are the key properties of (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid has a molecular weight of 298.73 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(benzimidazol-1-yl)-4-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 114858753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).