(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

C30H36N2O4S — CID 10186353

About (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

(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 (PubChem CID 10186353) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10186353
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: (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
• SMILES: CC(C)c1cc(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/c2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O
• InChI: InChI=1S/C30H36N2O4S/c1-17(2)25-11-21(12-26(18(3)4)29(25)33)9-23(15-31)37(35,36)24(16-32)10-22-13-27(19(5)6)30(34)28(14-22)20(7)8/h9-14,17-20,33-34H,1-8H3/b23-9+,24-10+
• InChIKey: JOFGDFYVNPIRHF-WDBPGAOMSA-N
• XLogP: 7.44
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)c1cc(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/c2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O.

What is the InChIKey of (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?

The InChIKey is JOFGDFYVNPIRHF-WDBPGAOMSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-17(2)25-11-21(12-26(18(3)4)29(25)33)9-23(15-31)37(35,36)24(16-32)10-22-13-27(19(5)6)30(34)28(14-22)20(7)8/h9-14,17-20,33-34H,1-8H3/b23-9+,24-10+.

What are the key properties of (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?

(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 has a molecular weight of 520.70 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10186353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).