ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate

C25H20FNO2 — CID 164677284

IUPACethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(F)cc1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H20FNO2/c1-2-29-25(28)18-24(20-11-7-4-8-12-20)27-23-16-15-22(26)17-21(23)14-13-19-9-5-3-6-10-19/h3-12,15-18,27H,2H2,1H3/b24-18+
InChIKeyCAAHBYQVJSBEGE-HKOYGPOVSA-N
MW385.44 g/mol
LogP5.24
Rot. Bonds5

About ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate

ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate (PubChem CID 164677284) has the molecular formula C25H20FNO2 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate
PubChem CID164677284
Molecular FormulaC25H20FNO2
Molecular Weight385.44 g/mol
Exact Mass385.15
IUPAC Nameethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(F)cc1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H20FNO2/c1-2-29-25(28)18-24(20-11-7-4-8-12-20)27-23-16-15-22(26)17-21(23)14-13-19-9-5-3-6-10-19/h3-12,15-18,27H,2H2,1H3/b24-18+
InChIKeyCAAHBYQVJSBEGE-HKOYGPOVSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2445406
butyl (E)-3-(2-acetamido-5-fluorophenyl)prop-2-enoate
CID 101539794
Ethyl 4-(4-fluorophenyl)-1,2-dihydro-2-oxo-3-quinolinecarboxylate
CID 14780580
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921
methyl (Z)-3-anilino-3-phenylprop-2-enoate
CID 10999567
ethyl (E)-3-(2-acetamido-5-fluorophenyl)prop-2-enoate
CID 57327341
1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis[(4-methylphenyl)amino]-, 1,4-diethyl ester
CID 78609
Ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate
CID 11110166

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate (CID 164677284) is ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate is CCOC(=O)/C=C(/Nc1ccc(F)cc1C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate?
The InChIKey is CAAHBYQVJSBEGE-HKOYGPOVSA-N. The full InChI is InChI=1S/C25H20FNO2/c1-2-29-25(28)18-24(20-11-7-4-8-12-20)27-23-16-15-22(26)17-21(23)14-13-19-9-5-3-6-10-19/h3-12,15-18,27H,2H2,1H3/b24-18+.
What are the key properties of ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate?
ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate has a molecular weight of 385.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-fluoro-2-(2-phenylethynyl)anilino]-3-phenylprop-2-enoate is sourced from PubChem (CID 164677284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).