[1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate

C25H31FO4S — CID 20806759

IUPAC[1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC(CCc1ccc(CCSc2ccc(F)cc2)cc1)CC(C)=O
InChIInChI=1S/C25H31FO4S/c1-18(27)16-23(30-25(28)17-19(2)29-3)11-8-20-4-6-21(7-5-20)14-15-31-24-12-9-22(26)10-13-24/h4-7,9-10,12-13,19,23H,8,11,14-17H2,1-3H3
InChIKeyBAOCVMZZTMGLBT-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.41
Rot. Bonds13

About [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate

[1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate (PubChem CID 20806759) has the molecular formula C25H31FO4S and a molecular weight of 446.58 g/mol. Its IUPAC name is [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate.

Molecular Properties

Compound Name[1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
PubChem CID20806759
Molecular FormulaC25H31FO4S
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name[1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC(CCc1ccc(CCSc2ccc(F)cc2)cc1)CC(C)=O
InChIInChI=1S/C25H31FO4S/c1-18(27)16-23(30-25(28)17-19(2)29-3)11-8-20-4-6-21(7-5-20)14-15-31-24-12-9-22(26)10-13-24/h4-7,9-10,12-13,19,23H,8,11,14-17H2,1-3H3
InChIKeyBAOCVMZZTMGLBT-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate with MolForge

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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Tetramic acid, 76
CID 91899484
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
Ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10065347
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate?
The IUPAC name of [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate (CID 20806759) is [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate.
What is the SMILES notation for [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate?
The canonical SMILES for [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate is COC(C)CC(=O)OC(CCc1ccc(CCSc2ccc(F)cc2)cc1)CC(C)=O.
What is the InChIKey of [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate?
The InChIKey is BAOCVMZZTMGLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO4S/c1-18(27)16-23(30-25(28)17-19(2)29-3)11-8-20-4-6-21(7-5-20)14-15-31-24-12-9-22(26)10-13-24/h4-7,9-10,12-13,19,23H,8,11,14-17H2,1-3H3.
What are the key properties of [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate?
[1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate has a molecular weight of 446.58 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(4-fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate is sourced from PubChem (CID 20806759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).