(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile

C22H27NO4S — CID 11315592

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NO4S/c1-21(2,3)18-11-15(12-19(20(18)24)22(4,5)6)10-17(13-23)28(25,26)14-16-8-7-9-27-16/h7-12,24H,14H2,1-6H3/b17-10+
InChIKeyWBOBJRMFQFQPCT-LICLKQGHSA-N
MW401.53 g/mol
LogP5.06
Rot. Bonds4

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile (PubChem CID 11315592) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
PubChem CID11315592
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NO4S/c1-21(2,3)18-11-15(12-19(20(18)24)22(4,5)6)10-17(13-23)28(25,26)14-16-8-7-9-27-16/h7-12,24H,14H2,1-6H3/b17-10+
InChIKeyWBOBJRMFQFQPCT-LICLKQGHSA-N
XLogP5.06
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
CID 11775061
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
CID 72826812
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
(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-(methoxyamino)phenyl]sulfonylprop-2-enenitrile
CID 142966277
(E)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11305008
(Z)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 87618076
2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 73084990
(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11235464
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
CID 11752310
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
CID 11248298
(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 15410492

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile (CID 11315592) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2ccco2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
The InChIKey is WBOBJRMFQFQPCT-LICLKQGHSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-21(2,3)18-11-15(12-19(20(18)24)22(4,5)6)10-17(13-23)28(25,26)14-16-8-7-9-27-16/h7-12,24H,14H2,1-6H3/b17-10+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile has a molecular weight of 401.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile is sourced from PubChem (CID 11315592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).