(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile

C23H26N2O5S — CID 11247718

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26N2O5S/c1-22(2,3)19-12-15(13-20(21(19)26)23(4,5)6)11-18(14-24)31(29,30)17-9-7-16(8-10-17)25(27)28/h7-13,26H,1-6H3/b18-11+
InChIKeyLEHQHYHROUGUFO-WOJGMQOQSA-N
MW442.54 g/mol
LogP5.23
Rot. Bonds4

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile (PubChem CID 11247718) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
PubChem CID11247718
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26N2O5S/c1-22(2,3)19-12-15(13-20(21(19)26)23(4,5)6)11-18(14-24)31(29,30)17-9-7-16(8-10-17)25(27)28/h7-13,26H,1-6H3/b18-11+
InChIKeyLEHQHYHROUGUFO-WOJGMQOQSA-N
XLogP5.23
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(methoxyamino)phenyl]sulfonylprop-2-enenitrile
CID 142966277
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
CID 72826812
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214
3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
CID 11775061
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
CID 87616987
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
CID 11248298
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
CID 11752310
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
CID 11315592
(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-thiophen-3-ylsulfonylprop-2-enenitrile
CID 15516470

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile (CID 11247718) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile?
The InChIKey is LEHQHYHROUGUFO-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-22(2,3)19-12-15(13-20(21(19)26)23(4,5)6)11-18(14-24)31(29,30)17-9-7-16(8-10-17)25(27)28/h7-13,26H,1-6H3/b18-11+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile has a molecular weight of 442.54 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 11247718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).