3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione

C39H37N3O5 — CID 59152048

About 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione

3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (PubChem CID 59152048) has the molecular formula C39H37N3O5 and a molecular weight of 627.74 g/mol. Its IUPAC name is 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
• PubChem CID: 59152048
• Molecular Formula: C39H37N3O5
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.27
• IUPAC Name: 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
• SMILES: CCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCOc2cccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)c2)C1=O
• InChI: InChI=1S/C39H37N3O5/c1-3-39(30-16-17-33-34(24-30)47-21-20-46-33)37(43)42(38(44)41-39)18-9-19-45-31-14-8-13-28(23-31)35-29(22-27-11-5-4-6-12-27)25-40-36-26(2)10-7-15-32(35)36/h4-8,10-17,23-25H,3,9,18-22H2,1-2H3,(H,41,44)
• InChIKey: HCUBOSRQTYSHDI-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?

The IUPAC name of 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (CID 59152048) is 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is CCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCOc2cccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)c2)C1=O.

What is the InChIKey of 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?

The InChIKey is HCUBOSRQTYSHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O5/c1-3-39(30-16-17-33-34(24-30)47-21-20-46-33)37(43)42(38(44)41-39)18-9-19-45-31-14-8-13-28(23-31)35-29(22-27-11-5-4-6-12-27)25-40-36-26(2)10-7-15-32(35)36/h4-8,10-17,23-25H,3,9,18-22H2,1-2H3,(H,41,44).

What are the key properties of 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?

3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione has a molecular weight of 627.74 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]propyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 59152048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).