5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one

C28H24FNO4S — CID 58249551

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4F)cc3)c2cc1OC
InChIInChI=1S/C28H24FNO4S/c1-32-27-16-23-25(17-28(27)33-2)30-12-11-26(23)34-21-9-7-18(8-10-21)13-22(35)15-20(31)14-19-5-3-4-6-24(19)29/h3-12,16-17H,13-15H2,1-2H3
InChIKeyKABBTRFWHMPCKE-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.30
Rot. Bonds10

About 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one

5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one (PubChem CID 58249551) has the molecular formula C28H24FNO4S and a molecular weight of 489.57 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
PubChem CID58249551
Molecular FormulaC28H24FNO4S
Molecular Weight489.57 g/mol
Exact Mass489.14
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4F)cc3)c2cc1OC
InChIInChI=1S/C28H24FNO4S/c1-32-27-16-23-25(17-28(27)33-2)30-12-11-26(23)34-21-9-7-18(8-10-21)13-22(35)15-20(31)14-19-5-3-4-6-24(19)29/h3-12,16-17H,13-15H2,1-2H3
InChIKeyKABBTRFWHMPCKE-UHFFFAOYSA-N
XLogP6.30
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
CID 58249486
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
CID 58249507
1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
CID 58249457
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-methyl-2-pyridinyl)pentane-2,4-dione
CID 58249565
methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
CID 58249424

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one (CID 58249551) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4F)cc3)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one?
The InChIKey is KABBTRFWHMPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO4S/c1-32-27-16-23-25(17-28(27)33-2)30-12-11-26(23)34-21-9-7-18(8-10-21)13-22(35)15-20(31)14-19-5-3-4-6-24(19)29/h3-12,16-17H,13-15H2,1-2H3.
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 489.57 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).