5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione

C39H34F3N3O5 — CID 66870505

About 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione (PubChem CID 66870505) has the molecular formula C39H34F3N3O5 and a molecular weight of 681.71 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 66870505
• Molecular Formula: C39H34F3N3O5
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.25
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione
• SMILES: CC1(c2ccc3c(c2)OCO3)NC(=O)N(CCCCCOc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)C1=O
• InChI: InChI=1S/C39H34F3N3O5/c1-38(28-16-17-32-33(22-28)50-24-49-32)36(46)45(37(47)44-38)18-6-3-7-19-48-29-13-8-12-26(21-29)34-27(20-25-10-4-2-5-11-25)23-43-35-30(34)14-9-15-31(35)39(40,41)42/h2,4-5,8-17,21-23H,3,6-7,18-20,24H2,1H3,(H,44,47)
• InChIKey: CTDZHWPPDUJIDF-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	8.26
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 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione (CID 66870505) is 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione is CC1(c2ccc3c(c2)OCO3)NC(=O)N(CCCCCOc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)C1=O.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is CTDZHWPPDUJIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N3O5/c1-38(28-16-17-32-33(22-28)50-24-49-32)36(46)45(37(47)44-38)18-6-3-7-19-48-29-13-8-12-26(21-29)34-27(20-25-10-4-2-5-11-25)23-43-35-30(34)14-9-15-31(35)39(40,41)42/h2,4-5,8-17,21-23H,3,6-7,18-20,24H2,1H3,(H,44,47).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione?

5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 681.71 g/mol, XLogP of 8.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]pentyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 66870505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).