(4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C32H35N3O3 — CID 40813447

About (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40813447) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 40813447
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C=CCc1ccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H35N3O3/c1-3-11-24-16-17-29(30(20-24)37-2)38-19-10-9-18-35-28-15-8-7-14-27(28)33-32(35)26-21-31(36)34(23-26)22-25-12-5-4-6-13-25/h3-8,12-17,20,26H,1,9-11,18-19,21-23H2,2H3/t26-/m1/s1
• InChIKey: QLGJYMGZWQJMME-AREMUKBSSA-N
• XLogP: 6.15
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40813447) is (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccc(OCCCCn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)c(OC)c1.

What is the InChIKey of (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is QLGJYMGZWQJMME-AREMUKBSSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-3-11-24-16-17-29(30(20-24)37-2)38-19-10-9-18-35-28-15-8-7-14-27(28)33-32(35)26-21-31(36)34(23-26)22-25-12-5-4-6-13-25/h3-8,12-17,20,26H,1,9-11,18-19,21-23H2,2H3/t26-/m1/s1.

What are the key properties of (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

(4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 509.65 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-benzyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40813447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).