(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile

C23H24F3NO3S — CID 22000572

IUPAC(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
SMILESCC(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C(C)C)c1O
InChIInChI=1S/C23H24F3NO3S/c1-14(2)20-10-17(11-21(15(3)4)22(20)28)9-19(12-27)31(29,30)13-16-6-5-7-18(8-16)23(24,25)26/h5-11,14-15,28H,13H2,1-4H3/b19-9+
InChIKeyNDDVSUJTLMZGKO-DJKKODMXSA-N
MW451.51 g/mol
LogP6.14
Rot. Bonds6

About (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile

(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile (PubChem CID 22000572) has the molecular formula C23H24F3NO3S and a molecular weight of 451.51 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
PubChem CID22000572
Molecular FormulaC23H24F3NO3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
SMILESCC(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C(C)C)c1O
InChIInChI=1S/C23H24F3NO3S/c1-14(2)20-10-17(11-21(15(3)4)22(20)28)9-19(12-27)31(29,30)13-16-6-5-7-18(8-16)23(24,25)26/h5-11,14-15,28H,13H2,1-4H3/b19-9+
InChIKeyNDDVSUJTLMZGKO-DJKKODMXSA-N
XLogP6.14
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile (CID 22000572) is (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile is CC(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C(C)C)c1O.
What is the InChIKey of (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The InChIKey is NDDVSUJTLMZGKO-DJKKODMXSA-N. The full InChI is InChI=1S/C23H24F3NO3S/c1-14(2)20-10-17(11-21(15(3)4)22(20)28)9-19(12-27)31(29,30)13-16-6-5-7-18(8-16)23(24,25)26/h5-11,14-15,28H,13H2,1-4H3/b19-9+.
What are the key properties of (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile has a molecular weight of 451.51 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 22000572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).