(4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28ClN3O3 — CID 40813538

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

(4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40813538) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 40813538
• Molecular Formula: C28H28ClN3O3
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.18
• IUPAC Name: (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
• InChI: InChI=1S/C28H28ClN3O3/c1-34-25-13-4-5-14-26(25)35-16-7-6-15-31-24-12-3-2-11-23(24)30-28(31)20-17-27(33)32(19-20)22-10-8-9-21(29)18-22/h2-5,8-14,18,20H,6-7,15-17,19H2,1H3/t20-/m1/s1
• InChIKey: ICGPNTJKKGYUMB-HXUWFJFHSA-N
• XLogP: 6.08
• 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	490.00
LogP ≤ 5	6.08
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 (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40813538) is (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1OCCCCn1c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21.

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

The InChIKey is ICGPNTJKKGYUMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-34-25-13-4-5-14-26(25)35-16-7-6-15-31-24-12-3-2-11-23(24)30-28(31)20-17-27(33)32(19-20)22-10-8-9-21(29)18-22/h2-5,8-14,18,20H,6-7,15-17,19H2,1H3/t20-/m1/s1.

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

(4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 490.00 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40813538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).