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

C30H31N3O4 — CID 16964873

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 16964873) 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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 16964873
• 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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H31N3O4/c1-21-8-11-24(12-9-21)35-15-5-4-14-32-26-7-3-2-6-25(26)31-30(32)22-18-29(34)33(20-22)23-10-13-27-28(19-23)37-17-16-36-27/h2-3,6-13,19,22H,4-5,14-18,20H2,1H3
• InChIKey: ZZUVAKCXTPDPNP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.50
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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 16964873) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)cc1.

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

The InChIKey is ZZUVAKCXTPDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-21-8-11-24(12-9-21)35-15-5-4-14-32-26-7-3-2-6-25(26)31-30(32)22-18-29(34)33(20-22)23-10-13-27-28(19-23)37-17-16-36-27/h2-3,6-13,19,22H,4-5,14-18,20H2,1H3.

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 497.60 g/mol, XLogP of 5.50, 8 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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 16964873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).