2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one

C24H29NO2S — CID 71109915

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccncc2)CC1=O
InChIInChI=1S/C24H29NO2S/c1-4-18-12-16(3)13-19(5-2)23(18)24-21(26)14-17(15-22(24)27)8-11-28-20-6-9-25-10-7-20/h6-7,9-10,12-13,17,26H,4-5,8,11,14-15H2,1-3H3
InChIKeyJZLROQUHLDEPSK-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.95
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one (PubChem CID 71109915) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
PubChem CID71109915
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccncc2)CC1=O
InChIInChI=1S/C24H29NO2S/c1-4-18-12-16(3)13-19(5-2)23(18)24-21(26)14-17(15-22(24)27)8-11-28-20-6-9-25-10-7-20/h6-7,9-10,12-13,17,26H,4-5,8,11,14-15H2,1-3H3
InChIKeyJZLROQUHLDEPSK-UHFFFAOYSA-N
XLogP5.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one (CID 71109915) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccncc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one?
The InChIKey is JZLROQUHLDEPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-4-18-12-16(3)13-19(5-2)23(18)24-21(26)14-17(15-22(24)27)8-11-28-20-6-9-25-10-7-20/h6-7,9-10,12-13,17,26H,4-5,8,11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one has a molecular weight of 395.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 71109915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).