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

C29H37NO4S — CID 11752310

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

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile (PubChem CID 11752310) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
• PubChem CID: 11752310
• Molecular Formula: C29H37NO4S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.24
• IUPAC Name: (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile
• SMILES: CC(C)CO/C=C/c1ccc(S(=O)(=O)/C(C#N)=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C29H37NO4S/c1-20(2)19-34-14-13-21-9-11-23(12-10-21)35(32,33)24(18-30)15-22-16-25(28(3,4)5)27(31)26(17-22)29(6,7)8/h9-17,20,31H,19H2,1-8H3/b14-13+,24-15+
• InChIKey: XCHZCGQBHDISCP-YJEIEFPCSA-N
• XLogP: 6.97
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?

The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile (CID 11752310) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile.

What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?

The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile is CC(C)CO/C=C/c1ccc(S(=O)(=O)/C(C#N)=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.

What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?

The InChIKey is XCHZCGQBHDISCP-YJEIEFPCSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-20(2)19-34-14-13-21-9-11-23(12-10-21)35(32,33)24(18-30)15-22-16-25(28(3,4)5)27(31)26(17-22)29(6,7)8/h9-17,20,31H,19H2,1-8H3/b14-13+,24-15+.

What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile?

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile has a molecular weight of 495.69 g/mol, XLogP of 6.97, 7 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-[(E)-2-(2-methylpropoxy)ethenyl]phenyl]sulfonylprop-2-enenitrile is sourced from PubChem (CID 11752310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).