(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

C29H31N3O3 — CID 39115911

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

(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 39115911) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 39115911
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• SMILES: CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)35-18-8-17-31-25-10-5-4-9-24(25)30-29(31)22-19-28(33)32(20-22)26-11-6-7-12-27(26)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3/t22-/m0/s1
• InChIKey: NBJJXISNYYZPMK-QFIPXVFZSA-N
• XLogP: 5.60
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.60
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)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 39115911) is (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

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

The canonical SMILES for (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is CCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4OC)C3)nc3ccccc32)cc1.

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

The InChIKey is NBJJXISNYYZPMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)35-18-8-17-31-25-10-5-4-9-24(25)30-29(31)22-19-28(33)32(20-22)26-11-6-7-12-27(26)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3/t22-/m0/s1.

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

(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 39115911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).