1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H30ClN3O2 — CID 17004133

About 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004133) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17004133
• Molecular Formula: C29H30ClN3O2
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
• InChI: InChI=1S/C29H30ClN3O2/c1-20(2)24-11-3-6-14-27(24)35-16-8-15-32-26-13-5-4-12-25(26)31-29(32)21-17-28(34)33(19-21)23-10-7-9-22(30)18-23/h3-7,9-14,18,20-21H,8,15-17,19H2,1-2H3
• InChIKey: AMOFJMOQYUGJBR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	6.80
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 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004133) is 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21.

What is the InChIKey of 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is AMOFJMOQYUGJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-20(2)24-11-3-6-14-27(24)35-16-8-15-32-26-13-5-4-12-25(26)31-29(32)21-17-28(34)33(19-21)23-10-7-9-22(30)18-23/h3-7,9-14,18,20-21H,8,15-17,19H2,1-2H3.

What are the key properties of 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).