(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C28H29N3O2 — CID 40812303

About (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one

(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 40812303) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
• PubChem CID: 40812303
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
• SMILES: Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1
• InChI: InChI=1S/C28H29N3O2/c1-20-11-13-23(14-12-20)31-19-22(18-27(31)32)28-29-25-9-3-4-10-26(25)30(28)15-6-16-33-24-8-5-7-21(2)17-24/h3-5,7-14,17,22H,6,15-16,18-19H2,1-2H3/t22-/m1/s1
• InChIKey: URVSRZJELYLZMN-JOCHJYFZSA-N
• XLogP: 5.64
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.64
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 (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

The IUPAC name of (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 40812303) is (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCOc3cccc(C)c3)CC2=O)cc1.

What is the InChIKey of (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

The InChIKey is URVSRZJELYLZMN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-11-13-23(14-12-20)31-19-22(18-27(31)32)28-29-25-9-3-4-10-26(25)30(28)15-6-16-33-24-8-5-7-21(2)17-24/h3-5,7-14,17,22H,6,15-16,18-19H2,1-2H3/t22-/m1/s1.

What are the key properties of (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40812303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).