6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one

C30H28FNO4S — CID 58249600

About 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one

6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one (PubChem CID 58249600) has the molecular formula C30H28FNO4S and a molecular weight of 517.62 g/mol. Its IUPAC name is 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one.

Molecular Properties

• Compound Name: 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
• PubChem CID: 58249600
• Molecular Formula: C30H28FNO4S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.17
• IUPAC Name: 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CCc4ccccc4C)cc3F)c2cc1OC
• InChI: InChI=1S/C30H28FNO4S/c1-19-6-4-5-7-21(19)9-10-22(33)16-23(37)14-20-8-11-28(25(31)15-20)36-27-12-13-32-26-18-30(35-3)29(34-2)17-24(26)27/h4-8,11-13,15,17-18H,9-10,14,16H2,1-3H3
• InChIKey: ZNGFTABWPNYFPX-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one?

The IUPAC name of 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one (CID 58249600) is 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one.

What is the SMILES notation for 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one?

The canonical SMILES for 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)CCc4ccccc4C)cc3F)c2cc1OC.

What is the InChIKey of 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one?

The InChIKey is ZNGFTABWPNYFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO4S/c1-19-6-4-5-7-21(19)9-10-22(33)16-23(37)14-20-8-11-28(25(31)15-20)36-27-12-13-32-26-18-30(35-3)29(34-2)17-24(26)27/h4-8,11-13,15,17-18H,9-10,14,16H2,1-3H3.

What are the key properties of 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one?

6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one has a molecular weight of 517.62 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one is sourced from PubChem (CID 58249600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).