4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile

C26H29NO2S — CID 71110033

IUPAC4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C26H29NO2S/c1-4-20-12-17(3)13-21(5-2)25(20)26-23(28)14-19(15-24(26)29)10-11-30-22-8-6-18(16-27)7-9-22/h6-9,12-13,19,28H,4-5,10-11,14-15H2,1-3H3
InChIKeyDBPBPZKORMSYIY-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.42
Rot. Bonds7

About 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile

4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile (PubChem CID 71110033) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile
PubChem CID71110033
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C26H29NO2S/c1-4-20-12-17(3)13-21(5-2)25(20)26-23(28)14-19(15-24(26)29)10-11-30-22-8-6-18(16-27)7-9-22/h6-9,12-13,19,28H,4-5,10-11,14-15H2,1-3H3
InChIKeyDBPBPZKORMSYIY-UHFFFAOYSA-N
XLogP6.42
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile?
The IUPAC name of 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile (CID 71110033) is 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile?
The InChIKey is DBPBPZKORMSYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-4-20-12-17(3)13-21(5-2)25(20)26-23(28)14-19(15-24(26)29)10-11-30-22-8-6-18(16-27)7-9-22/h6-9,12-13,19,28H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile?
4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile has a molecular weight of 419.59 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile is sourced from PubChem (CID 71110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).