[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate

C19H14FNO4 — CID 8587313

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C19H14FNO4/c1-24-18-8-7-15(10-16(18)20)17(22)12-25-19(23)9-6-13-2-4-14(11-21)5-3-13/h2-10H,12H2,1H3/b9-6+
InChIKeyKQMUPBFJWHJUJH-RMKNXTFCSA-N
MW339.32 g/mol
LogP3.15
Rot. Bonds6

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate (PubChem CID 8587313) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
PubChem CID8587313
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C19H14FNO4/c1-24-18-8-7-15(10-16(18)20)17(22)12-25-19(23)9-6-13-2-4-14(11-21)5-3-13/h2-10H,12H2,1H3/b9-6+
InChIKeyKQMUPBFJWHJUJH-RMKNXTFCSA-N
XLogP3.15
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8609138
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8608875
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001509
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate (CID 8587313) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccc(C#N)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The InChIKey is KQMUPBFJWHJUJH-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14FNO4/c1-24-18-8-7-15(10-16(18)20)17(22)12-25-19(23)9-6-13-2-4-14(11-21)5-3-13/h2-10H,12H2,1H3/b9-6+.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate has a molecular weight of 339.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 8587313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).