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

C28H33N3O3 — CID 16965153

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

1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16965153) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16965153
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C=CCc1ccc(OCCCCn2c(C3CC(=O)N(C4CC4)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H33N3O3/c1-3-8-20-11-14-25(26(17-20)33-2)34-16-7-6-15-30-24-10-5-4-9-23(24)29-28(30)21-18-27(32)31(19-21)22-12-13-22/h3-5,9-11,14,17,21-22H,1,6-8,12-13,15-16,18-19H2,2H3
• InChIKey: BYFIPBWKVBHIFC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.11
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 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16965153) is 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccc(OCCCCn2c(C3CC(=O)N(C4CC4)C3)nc3ccccc32)c(OC)c1.

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

The InChIKey is BYFIPBWKVBHIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-8-20-11-14-25(26(17-20)33-2)34-16-7-6-15-30-24-10-5-4-9-23(24)29-28(30)21-18-27(32)31(19-21)22-12-13-22/h3-5,9-11,14,17,21-22H,1,6-8,12-13,15-16,18-19H2,2H3.

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

1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 459.59 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-4-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16965153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).