2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

C25H28F2O2S — CID 71109728

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C25H28F2O2S/c1-4-17-10-15(3)11-18(5-2)24(17)25-22(28)12-16(13-23(25)29)8-9-30-19-6-7-20(26)21(27)14-19/h6-7,10-11,14,16,28H,4-5,8-9,12-13H2,1-3H3
InChIKeyVZAQXZGDCCOTDB-UHFFFAOYSA-N
MW430.56 g/mol
LogP6.83
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 71109728) has the molecular formula C25H28F2O2S and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID71109728
Molecular FormulaC25H28F2O2S
Molecular Weight430.56 g/mol
Exact Mass430.18
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C25H28F2O2S/c1-4-17-10-15(3)11-18(5-2)24(17)25-22(28)12-16(13-23(25)29)8-9-30-19-6-7-20(26)21(27)14-19/h6-7,10-11,14,16,28H,4-5,8-9,12-13H2,1-3H3
InChIKeyVZAQXZGDCCOTDB-UHFFFAOYSA-N
XLogP6.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (CID 71109728) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(F)c(F)c2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is VZAQXZGDCCOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O2S/c1-4-17-10-15(3)11-18(5-2)24(17)25-22(28)12-16(13-23(25)29)8-9-30-19-6-7-20(26)21(27)14-19/h6-7,10-11,14,16,28H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 430.56 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71109728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).