[5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate

C25H27F5O4S — CID 20806764

IUPAC[5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC(CCc1ccc(CCSc2c(F)c(F)c(F)c(F)c2F)cc1)CC(C)=O
InChIInChI=1S/C25H27F5O4S/c1-14(31)12-18(34-19(32)13-15(2)33-3)9-8-16-4-6-17(7-5-16)10-11-35-25-23(29)21(27)20(26)22(28)24(25)30/h4-7,15,18H,8-13H2,1-3H3
InChIKeyHOOLCBAEXNUPPI-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.97
Rot. Bonds13

About [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate

[5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate (PubChem CID 20806764) has the molecular formula C25H27F5O4S and a molecular weight of 518.54 g/mol. Its IUPAC name is [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate.

Molecular Properties

Compound Name[5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate
PubChem CID20806764
Molecular FormulaC25H27F5O4S
Molecular Weight518.54 g/mol
Exact Mass518.16
IUPAC Name[5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC(CCc1ccc(CCSc2c(F)c(F)c(F)c(F)c2F)cc1)CC(C)=O
InChIInChI=1S/C25H27F5O4S/c1-14(31)12-18(34-19(32)13-15(2)33-3)9-8-16-4-6-17(7-5-16)10-11-35-25-23(29)21(27)20(26)22(28)24(25)30/h4-7,15,18H,8-13H2,1-3H3
InChIKeyHOOLCBAEXNUPPI-UHFFFAOYSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
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
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
Methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107872
Dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445324

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate?
The IUPAC name of [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate (CID 20806764) is [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate.
What is the SMILES notation for [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate?
The canonical SMILES for [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate is COC(C)CC(=O)OC(CCc1ccc(CCSc2c(F)c(F)c(F)c(F)c2F)cc1)CC(C)=O.
What is the InChIKey of [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate?
The InChIKey is HOOLCBAEXNUPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O4S/c1-14(31)12-18(34-19(32)13-15(2)33-3)9-8-16-4-6-17(7-5-16)10-11-35-25-23(29)21(27)20(26)22(28)24(25)30/h4-7,15,18H,8-13H2,1-3H3.
What are the key properties of [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate?
[5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate has a molecular weight of 518.54 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-3-yl] 3-methoxybutanoate is sourced from PubChem (CID 20806764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).