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

C28H29N3O3 — CID 40836155

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

(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40836155) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 40836155
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O
• InChI: InChI=1S/C28H29N3O3/c1-20-12-14-22(15-13-20)34-17-7-16-30-24-9-4-3-8-23(24)29-28(30)21-18-27(32)31(19-21)25-10-5-6-11-26(25)33-2/h3-6,8-15,21H,7,16-19H2,1-2H3/t21-/m1/s1
• InChIKey: JATHCVMLVLIOGU-OAQYLSRUSA-N
• XLogP: 5.34
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.34
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 (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40836155) is (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2)CC1=O.

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

The InChIKey is JATHCVMLVLIOGU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-12-14-22(15-13-20)34-17-7-16-30-24-9-4-3-8-23(24)29-28(30)21-18-27(32)31(19-21)25-10-5-6-11-26(25)33-2/h3-6,8-15,21H,7,16-19H2,1-2H3/t21-/m1/s1.

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

(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40836155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).