4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one

C28H28ClN3O2 — CID 17004230

About 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one

4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17004230) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
• PubChem CID: 17004230
• Molecular Formula: C28H28ClN3O2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.19
• IUPAC Name: 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
• SMILES: Cc1cc(C)cc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3Cl)CC2=O)c1
• InChI: InChI=1S/C28H28ClN3O2/c1-19-14-20(2)16-22(15-19)32-18-21(17-27(32)33)28-30-24-9-4-5-10-25(24)31(28)12-7-13-34-26-11-6-3-8-23(26)29/h3-6,8-11,14-16,21H,7,12-13,17-18H2,1-2H3
• InChIKey: XTQLUKARCFDBFM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	6.30
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-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one (CID 17004230) is 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one is Cc1cc(C)cc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3Cl)CC2=O)c1.

What is the InChIKey of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one?

The InChIKey is XTQLUKARCFDBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-19-14-20(2)16-22(15-19)32-18-21(17-27(32)33)28-30-24-9-4-5-10-25(24)31(28)12-7-13-34-26-11-6-3-8-23(26)29/h3-6,8-11,14-16,21H,7,12-13,17-18H2,1-2H3.

What are the key properties of 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one?

4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 474.00 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).