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

C17H14FNO2 — CID 2966659

IUPAC3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H14FNO2/c1-20-16-8-3-12(10-17(16)21-2)9-14(11-19)13-4-6-15(18)7-5-13/h3-10H,1-2H3
InChIKeyGTDYCXZBLQQKEC-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.91
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 2966659) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
PubChem CID2966659
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H14FNO2/c1-20-16-8-3-12(10-17(16)21-2)9-14(11-19)13-4-6-15(18)7-5-13/h3-10H,1-2H3
InChIKeyGTDYCXZBLQQKEC-UHFFFAOYSA-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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Related Compounds

(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(Z)-3-(4-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174914424
5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 2712431
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile (CID 2966659) is 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is GTDYCXZBLQQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-20-16-8-3-12(10-17(16)21-2)9-14(11-19)13-4-6-15(18)7-5-13/h3-10H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-2-(4-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 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2966659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).