4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one

C32H35N3O3 — CID 17005767

About 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one

4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 17005767) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
• PubChem CID: 17005767
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
• SMILES: C/C=C/c1ccc(OCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H35N3O3/c1-3-10-25-15-16-29(30(21-25)37-2)38-20-9-18-35-28-14-8-7-13-27(28)33-32(35)26-22-31(36)34(23-26)19-17-24-11-5-4-6-12-24/h3-8,10-16,21,26H,9,17-20,22-23H2,1-2H3/b10-3+
• InChIKey: GNUVQWCOQMHINU-XCVCLJGOSA-N
• XLogP: 6.11
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 17005767) is 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is C/C=C/c1ccc(OCCCn2c(C3CC(=O)N(CCc4ccccc4)C3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?

The InChIKey is GNUVQWCOQMHINU-XCVCLJGOSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-3-10-25-15-16-29(30(21-25)37-2)38-20-9-18-35-28-14-8-7-13-27(28)33-32(35)26-22-31(36)34(23-26)19-17-24-11-5-4-6-12-24/h3-8,10-16,21,26H,9,17-20,22-23H2,1-2H3/b10-3+.

What are the key properties of 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one?

4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 509.65 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 17005767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).