(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26ClN3O3 — CID 40813586

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

(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40813586) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 40813586
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
• InChI: InChI=1S/C27H26ClN3O3/c1-33-24-12-4-5-13-25(24)34-15-7-14-30-23-11-3-2-10-22(23)29-27(30)19-16-26(32)31(18-19)21-9-6-8-20(28)17-21/h2-6,8-13,17,19H,7,14-16,18H2,1H3/t19-/m0/s1
• InChIKey: NIWQSEDOYCWKSK-IBGZPJMESA-N
• XLogP: 5.69
• 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	475.98
LogP ≤ 5	5.69
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 (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40813586) is (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21.

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

The InChIKey is NIWQSEDOYCWKSK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-33-24-12-4-5-13-25(24)34-15-7-14-30-23-11-3-2-10-22(23)29-27(30)19-16-26(32)31(18-19)21-9-6-8-20(28)17-21/h2-6,8-13,17,19H,7,14-16,18H2,1H3/t19-/m0/s1.

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

(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 475.98 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40813586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).