(E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile

C19H14F3NO2S — CID 11749243

IUPAC(E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile
SMILESCOc1ccc(/C(O)=C(C#N)/C(=C\Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO2S/c1-25-14-9-7-13(8-10-14)18(24)16(11-23)17(19(20,21)22)12-26-15-5-3-2-4-6-15/h2-10,12,24H,1H3/b17-12+,18-16-
InChIKeyRRJQVIHFACPXJD-XCXBMYBGSA-N
MW377.39 g/mol
LogP5.73
Rot. Bonds5

About (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile

(E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile (PubChem CID 11749243) has the molecular formula C19H14F3NO2S and a molecular weight of 377.39 g/mol. Its IUPAC name is (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile
PubChem CID11749243
Molecular FormulaC19H14F3NO2S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name(E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile
SMILESCOc1ccc(/C(O)=C(C#N)/C(=C\Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO2S/c1-25-14-9-7-13(8-10-14)18(24)16(11-23)17(19(20,21)22)12-26-15-5-3-2-4-6-15/h2-10,12,24H,1H3/b17-12+,18-16-
InChIKeyRRJQVIHFACPXJD-XCXBMYBGSA-N
XLogP5.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile?
The IUPAC name of (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile (CID 11749243) is (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile.
What is the SMILES notation for (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile?
The canonical SMILES for (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile is COc1ccc(/C(O)=C(C#N)/C(=C\Sc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile?
The InChIKey is RRJQVIHFACPXJD-XCXBMYBGSA-N. The full InChI is InChI=1S/C19H14F3NO2S/c1-25-14-9-7-13(8-10-14)18(24)16(11-23)17(19(20,21)22)12-26-15-5-3-2-4-6-15/h2-10,12,24H,1H3/b17-12+,18-16-.
What are the key properties of (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile?
(E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile has a molecular weight of 377.39 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[hydroxy-(4-methoxyphenyl)methylidene]-4-phenylsulfanyl-3-(trifluoromethyl)but-3-enenitrile is sourced from PubChem (CID 11749243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).