1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole

C23H20ClN3 — CID 70852732

IUPAC1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole
SMILESCc1cc2nc(/C=C/c3ccccn3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C23H20ClN3/c1-16-13-21-22(14-17(16)2)27(15-18-6-8-19(24)9-7-18)23(26-21)11-10-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3/b11-10+
InChIKeyBKNPHNUASPRLCH-ZHACJKMWSA-N
MW373.89 g/mol
LogP5.92
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole

1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole (PubChem CID 70852732) has the molecular formula C23H20ClN3 and a molecular weight of 373.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole
PubChem CID70852732
Molecular FormulaC23H20ClN3
Molecular Weight373.89 g/mol
Exact Mass373.13
IUPAC Name1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole
SMILESCc1cc2nc(/C=C/c3ccccn3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C23H20ClN3/c1-16-13-21-22(14-17(16)2)27(15-18-6-8-19(24)9-7-18)23(26-21)11-10-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3/b11-10+
InChIKeyBKNPHNUASPRLCH-ZHACJKMWSA-N
XLogP5.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.89
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole (CID 70852732) is 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole is Cc1cc2nc(/C=C/c3ccccn3)n(Cc3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole?
The InChIKey is BKNPHNUASPRLCH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H20ClN3/c1-16-13-21-22(14-17(16)2)27(15-18-6-8-19(24)9-7-18)23(26-21)11-10-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3/b11-10+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole?
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole has a molecular weight of 373.89 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-pyridin-2-ylethenyl]benzimidazole is sourced from PubChem (CID 70852732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).