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

C40H39N3O5 — CID 59152027

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

3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (PubChem CID 59152027) has the molecular formula C40H39N3O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
• PubChem CID: 59152027
• Molecular Formula: C40H39N3O5
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.29
• IUPAC Name: 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
• SMILES: CCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCCOc2cccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)c2)C1=O
• InChI: InChI=1S/C40H39N3O5/c1-3-40(31-17-18-34-35(25-31)48-22-21-47-34)38(44)43(39(45)42-40)19-7-8-20-46-32-15-10-14-29(24-32)36-30(23-28-12-5-4-6-13-28)26-41-37-27(2)11-9-16-33(36)37/h4-6,9-18,24-26H,3,7-8,19-23H2,1-2H3,(H,42,45)
• InChIKey: YGJWIVYUSQVJHX-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	7.59
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-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?

The IUPAC name of 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (CID 59152027) is 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is CCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCCOc2cccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)c2)C1=O.

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

The InChIKey is YGJWIVYUSQVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O5/c1-3-40(31-17-18-34-35(25-31)48-22-21-47-34)38(44)43(39(45)42-40)19-7-8-20-46-32-15-10-14-29(24-32)36-30(23-28-12-5-4-6-13-28)26-41-37-27(2)11-9-16-33(36)37/h4-6,9-18,24-26H,3,7-8,19-23H2,1-2H3,(H,42,45).

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

3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione has a molecular weight of 641.77 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 59152027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).