(4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C32H37N3O3 — CID 40964397

About (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40964397) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 40964397
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)CC1=O
• InChI: InChI=1S/C32H37N3O3/c1-5-37-29-14-9-8-13-28(29)35-21-24(20-31(35)36)32-33-26-11-6-7-12-27(26)34(32)17-10-18-38-30-19-23(4)15-16-25(30)22(2)3/h6-9,11-16,19,22,24H,5,10,17-18,20-21H2,1-4H3/t24-/m1/s1
• InChIKey: KDMJZAYPXFOCEZ-XMMPIXPASA-N
• XLogP: 6.86
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	6.86
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-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40964397) is (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)CC1=O.

What is the InChIKey of (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is KDMJZAYPXFOCEZ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37N3O3/c1-5-37-29-14-9-8-13-28(29)35-21-24(20-31(35)36)32-33-26-11-6-7-12-27(26)34(32)17-10-18-38-30-19-23(4)15-16-25(30)22(2)3/h6-9,11-16,19,22,24H,5,10,17-18,20-21H2,1-4H3/t24-/m1/s1.

What are the key properties of (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

(4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 511.67 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).