3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C18H16FNO2 — CID 3457361

IUPAC3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2F)ccc1OC
InChIInChI=1S/C18H16FNO2/c1-3-22-18-11-13(8-9-17(18)21-2)10-14(12-20)15-6-4-5-7-16(15)19/h4-11H,3H2,1-2H3
InChIKeyKNBUNFQNGPNWCV-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.30
Rot. Bonds5

About 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3457361) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3457361
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2F)ccc1OC
InChIInChI=1S/C18H16FNO2/c1-3-22-18-11-13(8-9-17(18)21-2)10-14(12-20)15-6-4-5-7-16(15)19/h4-11H,3H2,1-2H3
InChIKeyKNBUNFQNGPNWCV-UHFFFAOYSA-N
XLogP4.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.30
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)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
CID 39114181
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3457361) is 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccccc2F)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is KNBUNFQNGPNWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-3-22-18-11-13(8-9-17(18)21-2)10-14(12-20)15-6-4-5-7-16(15)19/h4-11H,3H2,1-2H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 297.33 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3457361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).