1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

C27H29ClN2O — CID 66560996

IUPAC1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
SMILESCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1Cl
InChIInChI=1S/C27H29ClN2O/c1-18(2)15-20-9-11-21(12-10-20)19(3)27-29-25-16-23(31-4)13-14-26(25)30(27)17-22-7-5-6-8-24(22)28/h5-14,16,18-19H,15,17H2,1-4H3
InChIKeyJPEJCNWUFQHFCB-UHFFFAOYSA-N
MW433.00 g/mol
LogP7.10
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (PubChem CID 66560996) has the molecular formula C27H29ClN2O and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
PubChem CID66560996
Molecular FormulaC27H29ClN2O
Molecular Weight433.00 g/mol
Exact Mass432.20
IUPAC Name1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
SMILESCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1Cl
InChIInChI=1S/C27H29ClN2O/c1-18(2)15-20-9-11-21(12-10-20)19(3)27-29-25-16-23(31-4)13-14-26(25)30(27)17-22-7-5-6-8-24(22)28/h5-14,16,18-19H,15,17H2,1-4H3
InChIKeyJPEJCNWUFQHFCB-UHFFFAOYSA-N
XLogP7.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (CID 66560996) is 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is COc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
The InChIKey is JPEJCNWUFQHFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O/c1-18(2)15-20-9-11-21(12-10-20)19(3)27-29-25-16-23(31-4)13-14-26(25)30(27)17-22-7-5-6-8-24(22)28/h5-14,16,18-19H,15,17H2,1-4H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole has a molecular weight of 433.00 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is sourced from PubChem (CID 66560996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).