(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile

C18H14FNO2 — CID 9337040

IUPAC(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H14FNO2/c1-2-22-15-9-7-13(8-10-15)11-14(12-20)18(21)16-5-3-4-6-17(16)19/h3-11H,2H2,1H3/b14-11+
InChIKeyGNADYPSTRUYIJX-SDNWHVSQSA-N
MW295.31 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337040) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337040
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H14FNO2/c1-2-22-15-9-7-13(8-10-15)11-14(12-20)18(21)16-5-3-4-6-17(16)19/h3-11H,2H2,1H3/b14-11+
InChIKeyGNADYPSTRUYIJX-SDNWHVSQSA-N
XLogP4.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336384
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337285
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537734
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 2372249
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 9337040) is (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2F)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is GNADYPSTRUYIJX-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H14FNO2/c1-2-22-15-9-7-13(8-10-15)11-14(12-20)18(21)16-5-3-4-6-17(16)19/h3-11H,2H2,1H3/b14-11+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 295.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).