(E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C17H14FNO2 — CID 1250654

IUPAC(E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C17H14FNO2/c1-20-16-7-6-13(17(10-16)21-2)8-14(11-19)12-4-3-5-15(18)9-12/h3-10H,1-2H3/b14-8-
InChIKeyJYZOHUVGNITMAA-ZSOIEALJSA-N
MW283.30 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 1250654) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID1250654
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C17H14FNO2/c1-20-16-7-6-13(17(10-16)21-2)8-14(11-19)12-4-3-5-15(18)9-12/h3-10H,1-2H3/b14-8-
InChIKeyJYZOHUVGNITMAA-ZSOIEALJSA-N
XLogP3.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 1250654) is (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2cccc(F)c2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is JYZOHUVGNITMAA-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-20-16-7-6-13(17(10-16)21-2)8-14(11-19)12-4-3-5-15(18)9-12/h3-10H,1-2H3/b14-8-.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 283.30 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1250654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).