1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C30H31N3O4 — CID 16964792

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964792) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964792
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1cccc(OCCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)c1C
• InChI: InChI=1S/C30H31N3O4/c1-20-7-5-10-26(21(20)2)35-14-6-13-32-25-9-4-3-8-24(25)31-30(32)22-17-29(34)33(19-22)23-11-12-27-28(18-23)37-16-15-36-27/h3-5,7-12,18,22H,6,13-17,19H2,1-2H3
• InChIKey: HFWTUMSYLTYKDJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.41
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964792) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(OCCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)c1C.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is HFWTUMSYLTYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-7-5-10-26(21(20)2)35-14-6-13-32-25-9-4-3-8-24(25)31-30(32)22-17-29(34)33(19-22)23-11-12-27-28(18-23)37-16-15-36-27/h3-5,7-12,18,22H,6,13-17,19H2,1-2H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 497.60 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).