1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one

C38H36N2O3 — CID 164676706

IUPAC1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one
SMILESCOc1ccc(-n2c(=O)n(Cc3ccccc3)c3cc(-c4ccccc4)c(C)c(CCCOCc4ccccc4)c32)cc1
InChIInChI=1S/C38H36N2O3/c1-28-34(19-12-24-43-27-30-15-8-4-9-16-30)37-36(25-35(28)31-17-10-5-11-18-31)39(26-29-13-6-3-7-14-29)38(41)40(37)32-20-22-33(42-2)23-21-32/h3-11,13-18,20-23,25H,12,19,24,26-27H2,1-2H3
InChIKeyZVZKBDUEXPBMJY-UHFFFAOYSA-N
MW568.72 g/mol
LogP7.97
Rot. Bonds11

About 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one

1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one (PubChem CID 164676706) has the molecular formula C38H36N2O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one
PubChem CID164676706
Molecular FormulaC38H36N2O3
Molecular Weight568.72 g/mol
Exact Mass568.27
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one
SMILESCOc1ccc(-n2c(=O)n(Cc3ccccc3)c3cc(-c4ccccc4)c(C)c(CCCOCc4ccccc4)c32)cc1
InChIInChI=1S/C38H36N2O3/c1-28-34(19-12-24-43-27-30-15-8-4-9-16-30)37-36(25-35(28)31-17-10-5-11-18-31)39(26-29-13-6-3-7-14-29)38(41)40(37)32-20-22-33(42-2)23-21-32/h3-11,13-18,20-23,25H,12,19,24,26-27H2,1-2H3
InChIKeyZVZKBDUEXPBMJY-UHFFFAOYSA-N
XLogP7.97
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one (CID 164676706) is 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one is COc1ccc(-n2c(=O)n(Cc3ccccc3)c3cc(-c4ccccc4)c(C)c(CCCOCc4ccccc4)c32)cc1.
What is the InChIKey of 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one?
The InChIKey is ZVZKBDUEXPBMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O3/c1-28-34(19-12-24-43-27-30-15-8-4-9-16-30)37-36(25-35(28)31-17-10-5-11-18-31)39(26-29-13-6-3-7-14-29)38(41)40(37)32-20-22-33(42-2)23-21-32/h3-11,13-18,20-23,25H,12,19,24,26-27H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one?
1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one has a molecular weight of 568.72 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyphenyl)-5-methyl-6-phenyl-4-(3-phenylmethoxypropyl)benzimidazol-2-one is sourced from PubChem (CID 164676706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).