ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate

C15H17FO4 — CID 135031086

IUPACethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(F)c(CC(=O)OCC)c1
InChIInChI=1S/C15H17FO4/c1-3-19-14(17)8-6-11-5-7-13(16)12(9-11)10-15(18)20-4-2/h5-9H,3-4,10H2,1-2H3/b8-6+
InChIKeyIKAIONOGMFHBDQ-SOFGYWHQSA-N
MW280.30 g/mol
LogP2.51
Rot. Bonds6

About ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate

ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate (PubChem CID 135031086) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
PubChem CID135031086
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Nameethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(F)c(CC(=O)OCC)c1
InChIInChI=1S/C15H17FO4/c1-3-19-14(17)8-6-11-5-7-13(16)12(9-11)10-15(18)20-4-2/h5-9H,3-4,10H2,1-2H3/b8-6+
InChIKeyIKAIONOGMFHBDQ-SOFGYWHQSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate
CID 170053792
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate (CID 135031086) is ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(F)c(CC(=O)OCC)c1.
What is the InChIKey of ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is IKAIONOGMFHBDQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17FO4/c1-3-19-14(17)8-6-11-5-7-13(16)12(9-11)10-15(18)20-4-2/h5-9H,3-4,10H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 280.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 135031086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).