1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione

C29H24F3NO5 — CID 58249411

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione (PubChem CID 58249411) has the molecular formula C29H24F3NO5 and a molecular weight of 523.51 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
• PubChem CID: 58249411
• Molecular Formula: C29H24F3NO5
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4ccccc4C(F)(F)F)cc3)c2cc1OC
• InChI: InChI=1S/C29H24F3NO5/c1-36-27-16-23-25(17-28(27)37-2)33-12-11-26(23)38-22-9-7-18(8-10-22)13-20(34)15-21(35)14-19-5-3-4-6-24(19)29(30,31)32/h3-12,16-17H,13-15H2,1-2H3
• InChIKey: MWROAVPTCWRUMY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione?

The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione (CID 58249411) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione.

What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione?

The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione is COc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4ccccc4C(F)(F)F)cc3)c2cc1OC.

What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione?

The InChIKey is MWROAVPTCWRUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO5/c1-36-27-16-23-25(17-28(27)37-2)33-12-11-26(23)38-22-9-7-18(8-10-22)13-20(34)15-21(35)14-19-5-3-4-6-24(19)29(30,31)32/h3-12,16-17H,13-15H2,1-2H3.

What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione?

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione has a molecular weight of 523.51 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione is sourced from PubChem (CID 58249411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).