(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

C28H29N3O2 — CID 27407277

About (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 27407277) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
• PubChem CID: 27407277
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
• SMILES: Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)c1
• InChI: InChI=1S/C28H29N3O2/c1-19-7-6-8-23(15-19)31-18-22(17-27(31)32)28-29-25-9-4-5-10-26(25)30(28)13-14-33-24-12-11-20(2)21(3)16-24/h4-12,15-16,22H,13-14,17-18H2,1-3H3/t22-/m1/s1
• InChIKey: WQZPFLPKHUEMBE-JOCHJYFZSA-N
• XLogP: 5.56
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?

The IUPAC name of (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 27407277) is (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

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

The canonical SMILES for (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(C)c(C)c3)CC2=O)c1.

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

The InChIKey is WQZPFLPKHUEMBE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-7-6-8-23(15-19)31-18-22(17-27(31)32)28-29-25-9-4-5-10-26(25)30(28)13-14-33-24-12-11-20(2)21(3)16-24/h4-12,15-16,22H,13-14,17-18H2,1-3H3/t22-/m1/s1.

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

(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).