4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C29H30ClN3O3 — CID 18878740

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

4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 18878740) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• PubChem CID: 18878740
• Molecular Formula: C29H30ClN3O3
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.20
• IUPAC Name: 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
• SMILES: CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(Cl)c(C)c3)CC2=O)cc1
• InChI: InChI=1S/C29H30ClN3O3/c1-3-35-23-11-9-22(10-12-23)33-19-21(18-28(33)34)29-31-26-7-4-5-8-27(26)32(29)15-6-16-36-24-13-14-25(30)20(2)17-24/h4-5,7-14,17,21H,3,6,15-16,18-19H2,1-2H3
• InChIKey: CHXNPDFIEBPMOG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	6.39
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 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 18878740) is 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(Cl)c(C)c3)CC2=O)cc1.

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

The InChIKey is CHXNPDFIEBPMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-3-35-23-11-9-22(10-12-23)33-19-21(18-28(33)34)29-31-26-7-4-5-8-27(26)32(29)15-6-16-36-24-13-14-25(30)20(2)17-24/h4-5,7-14,17,21H,3,6,15-16,18-19H2,1-2H3.

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

4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 504.03 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 18878740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).