1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole

C25H24ClN3O — CID 70852940

IUPAC1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole
SMILESCN1CCC(/C=C/c2nc3cc(-c4ccco4)ccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H24ClN3O/c1-28-13-12-19(16-28)6-11-25-27-22-15-20(24-3-2-14-30-24)7-10-23(22)29(25)17-18-4-8-21(26)9-5-18/h2-11,14-15,19H,12-13,16-17H2,1H3/b11-6+
InChIKeyYXWMUFRGVKTJCV-IZZDOVSWSA-N
MW417.94 g/mol
LogP5.96
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole

1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole (PubChem CID 70852940) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole
PubChem CID70852940
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole
SMILESCN1CCC(/C=C/c2nc3cc(-c4ccco4)ccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H24ClN3O/c1-28-13-12-19(16-28)6-11-25-27-22-15-20(24-3-2-14-30-24)7-10-23(22)29(25)17-18-4-8-21(26)9-5-18/h2-11,14-15,19H,12-13,16-17H2,1H3/b11-6+
InChIKeyYXWMUFRGVKTJCV-IZZDOVSWSA-N
XLogP5.96
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole (CID 70852940) is 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole is CN1CCC(/C=C/c2nc3cc(-c4ccco4)ccc3n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole?
The InChIKey is YXWMUFRGVKTJCV-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-28-13-12-19(16-28)6-11-25-27-22-15-20(24-3-2-14-30-24)7-10-23(22)29(25)17-18-4-8-21(26)9-5-18/h2-11,14-15,19H,12-13,16-17H2,1H3/b11-6+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole?
1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole has a molecular weight of 417.94 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-2-[(E)-2-(1-methylpyrrolidin-3-yl)ethenyl]benzimidazole is sourced from PubChem (CID 70852940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).