1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H33N3O4 — CID 17003848

About 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003848) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17003848
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCOc3cccc(C)c3C)CC2=O)c1
• InChI: InChI=1S/C30H33N3O4/c1-20-9-7-12-27(21(20)2)37-16-8-15-32-25-11-6-5-10-24(25)31-30(32)22-17-29(34)33(19-22)26-18-23(35-3)13-14-28(26)36-4/h5-7,9-14,18,22H,8,15-17,19H2,1-4H3
• InChIKey: BYSHEKCZYMIQDM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003848) is 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OC)c(N2CC(c3nc4ccccc4n3CCCOc3cccc(C)c3C)CC2=O)c1.

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

The InChIKey is BYSHEKCZYMIQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-20-9-7-12-27(21(20)2)37-16-8-15-32-25-11-6-5-10-24(25)31-30(32)22-17-29(34)33(19-22)26-18-23(35-3)13-14-28(26)36-4/h5-7,9-14,18,22H,8,15-17,19H2,1-4H3.

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

1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 499.61 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).