4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one

C33H39N3O2 — CID 16964663

About 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one

4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (PubChem CID 16964663) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
• PubChem CID: 16964663
• Molecular Formula: C33H39N3O2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.30
• IUPAC Name: 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C33H39N3O2/c1-23(2)28-17-16-24(3)20-31(28)38-19-11-10-18-35-30-15-9-8-14-29(30)34-33(35)27-21-32(37)36(22-27)25(4)26-12-6-5-7-13-26/h5-9,12-17,20,23,25,27H,10-11,18-19,21-22H2,1-4H3
• InChIKey: AHSNBKLUUNLXLW-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (CID 16964663) is 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)c1.

What is the InChIKey of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?

The InChIKey is AHSNBKLUUNLXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-23(2)28-17-16-24(3)20-31(28)38-19-11-10-18-35-30-15-9-8-14-29(30)34-33(35)27-21-32(37)36(22-27)25(4)26-12-6-5-7-13-26/h5-9,12-17,20,23,25,27H,10-11,18-19,21-22H2,1-4H3.

What are the key properties of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?

4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one has a molecular weight of 509.69 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 16964663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).