(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile

C27H31NO4S — CID 11248298

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C3CC=CO3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31NO4S/c1-26(2,3)22-15-18(16-23(25(22)29)27(4,5)6)14-21(17-28)33(30,31)20-11-9-19(10-12-20)24-8-7-13-32-24/h7,9-16,24,29H,8H2,1-6H3/b21-14+
InChIKeySKIQKRYCDZUYGU-KGENOOAVSA-N
MW465.62 g/mol
LogP6.30
Rot. Bonds4

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile (PubChem CID 11248298) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
PubChem CID11248298
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C3CC=CO3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H31NO4S/c1-26(2,3)22-15-18(16-23(25(22)29)27(4,5)6)14-21(17-28)33(30,31)20-11-9-19(10-12-20)24-8-7-13-32-24/h7,9-16,24,29H,8H2,1-6H3/b21-14+
InChIKeySKIQKRYCDZUYGU-KGENOOAVSA-N
XLogP6.30
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.30
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile (CID 11248298) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(C3CC=CO3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile?
The InChIKey is SKIQKRYCDZUYGU-KGENOOAVSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-26(2,3)22-15-18(16-23(25(22)29)27(4,5)6)14-21(17-28)33(30,31)20-11-9-19(10-12-20)24-8-7-13-32-24/h7,9-16,24,29H,8H2,1-6H3/b21-14+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile has a molecular weight of 465.62 g/mol, XLogP of 6.30, 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-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 11248298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).