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

C30H30ClN3O4 — CID 16964836

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

4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (PubChem CID 16964836) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
• PubChem CID: 16964836
• Molecular Formula: C30H30ClN3O4
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.19
• IUPAC Name: 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
• SMILES: Cc1cc(OCCCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C30H30ClN3O4/c1-20-16-23(9-10-24(20)31)36-13-5-4-12-33-26-7-3-2-6-25(26)32-30(33)21-17-29(35)34(19-21)22-8-11-27-28(18-22)38-15-14-37-27/h2-3,6-11,16,18,21H,4-5,12-15,17,19H2,1H3
• InChIKey: ISRLIQSCRRSCRA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	6.15
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 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (CID 16964836) is 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is Cc1cc(OCCCCn2c(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nc3ccccc32)ccc1Cl.

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

The InChIKey is ISRLIQSCRRSCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-20-16-23(9-10-24(20)31)36-13-5-4-12-33-26-7-3-2-6-25(26)32-30(33)21-17-29(35)34(19-21)22-8-11-27-28(18-22)38-15-14-37-27/h2-3,6-11,16,18,21H,4-5,12-15,17,19H2,1H3.

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

4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one has a molecular weight of 532.04 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 16964836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).