(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26ClN3O2 — CID 40814015

About (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40814015) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 40814015
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C27H26ClN3O2/c1-18-13-19(2)15-23(14-18)33-12-11-30-25-6-4-3-5-24(25)29-27(30)20-16-26(32)31(17-20)22-9-7-21(28)8-10-22/h3-10,13-15,20H,11-12,16-17H2,1-2H3/t20-/m0/s1
• InChIKey: NASKBBYYMLETGU-FQEVSTJZSA-N
• XLogP: 5.91
• 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	459.98
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40814015) is (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(C)cc(OCCn2c([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1.

What is the InChIKey of (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is NASKBBYYMLETGU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-18-13-19(2)15-23(14-18)33-12-11-30-25-6-4-3-5-24(25)29-27(30)20-16-26(32)31(17-20)22-9-7-21(28)8-10-22/h3-10,13-15,20H,11-12,16-17H2,1-2H3/t20-/m0/s1.

What are the key properties of (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?

(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 459.98 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40814015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).