2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

C22H20N2O4S — CID 69417614

IUPAC2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)S(=O)(=O)C=C(C#N)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C22H20N2O4S/c1-13-5-17(6-14(2)21(13)25)9-20(11-24)29(27,28)12-19(10-23)18-7-15(3)22(26)16(4)8-18/h5-9,12,25-26H,1-4H3
InChIKeyAMXCSOFAKBNCSH-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.18
Rot. Bonds4

About 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 69417614) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID69417614
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)S(=O)(=O)C=C(C#N)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C22H20N2O4S/c1-13-5-17(6-14(2)21(13)25)9-20(11-24)29(27,28)12-19(10-23)18-7-15(3)22(26)16(4)8-18/h5-9,12,25-26H,1-4H3
InChIKeyAMXCSOFAKBNCSH-UHFFFAOYSA-N
XLogP4.18
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 70239562
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile
CID 77268704
(E)-2-[(E)-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenyl]sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 10186353
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
4-[2-(4-hydroxy-3,5-dimethylphenyl)prop-1-enyl]-2,6-dimethylphenol
CID 54516213
2,6-dimethyl-4-(2-methylprop-1-enyl)phenol
CID 54502544
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (CID 69417614) is 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)S(=O)(=O)C=C(C#N)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is AMXCSOFAKBNCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13-5-17(6-14(2)21(13)25)9-20(11-24)29(27,28)12-19(10-23)18-7-15(3)22(26)16(4)8-18/h5-9,12,25-26H,1-4H3.
What are the key properties of 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 408.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 69417614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).