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

C28H22F3NO4S — CID 58249615

IUPAC1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccc(F)c(F)c4)c(F)c3)c2cc1OC
InChIInChI=1S/C28H22F3NO4S/c1-34-27-14-21-25(15-28(27)35-2)32-8-7-26(21)36-19-5-4-17(23(30)13-19)11-20(37)12-18(33)9-16-3-6-22(29)24(31)10-16/h3-8,10,13-15H,9,11-12H2,1-2H3
InChIKeyWDWQZGQVNUYKDS-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.58
Rot. Bonds10

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

1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one (PubChem CID 58249615) has the molecular formula C28H22F3NO4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
PubChem CID58249615
Molecular FormulaC28H22F3NO4S
Molecular Weight525.55 g/mol
Exact Mass525.12
IUPAC Name1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccc(F)c(F)c4)c(F)c3)c2cc1OC
InChIInChI=1S/C28H22F3NO4S/c1-34-27-14-21-25(15-28(27)35-2)32-8-7-26(21)36-19-5-4-17(23(30)13-19)11-20(37)12-18(33)9-16-3-6-22(29)24(31)10-16/h3-8,10,13-15H,9,11-12H2,1-2H3
InChIKeyWDWQZGQVNUYKDS-UHFFFAOYSA-N
XLogP6.58
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.58
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

1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
CID 58249486
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
CID 58249507
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one
CID 58249526
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
CID 58249457
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 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one (CID 58249615) is 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccc(F)c(F)c4)c(F)c3)c2cc1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one?
The InChIKey is WDWQZGQVNUYKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4S/c1-34-27-14-21-25(15-28(27)35-2)32-8-7-26(21)36-19-5-4-17(23(30)13-19)11-20(37)12-18(33)9-16-3-6-22(29)24(31)10-16/h3-8,10,13-15H,9,11-12H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one?
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one has a molecular weight of 525.55 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58249615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).