[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H11F2NO5 — CID 7852555

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F2NO5/c18-14-7-4-12(9-15(14)19)16(21)10-25-17(22)8-3-11-1-5-13(6-2-11)20(23)24/h1-9H,10H2/b8-3+
InChIKeyIQUVJWZHHIATNK-FPYGCLRLSA-N
MW347.27 g/mol
LogP3.31
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852555) has the molecular formula C17H11F2NO5 and a molecular weight of 347.27 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852555
Molecular FormulaC17H11F2NO5
Molecular Weight347.27 g/mol
Exact Mass347.06
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F2NO5/c18-14-7-4-12(9-15(14)19)16(21)10-25-17(22)8-3-11-1-5-13(6-2-11)20(23)24/h1-9H,10H2/b8-3+
InChIKeyIQUVJWZHHIATNK-FPYGCLRLSA-N
XLogP3.31
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852555) is [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is IQUVJWZHHIATNK-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H11F2NO5/c18-14-7-4-12(9-15(14)19)16(21)10-25-17(22)8-3-11-1-5-13(6-2-11)20(23)24/h1-9H,10H2/b8-3+.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 347.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).