ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate

C13H15F2NO4 — CID 129143870

IUPACethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate
SMILESC=C(C/C(C(=C)F)=C(F)/C=C\C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H15F2NO4/c1-4-20-13(17)9(2)8-11(10(3)14)12(15)6-5-7-16(18)19/h5-6H,2-4,7-8H2,1H3/b6-5-,12-11+
InChIKeyVSBQIEOTIIISHO-OXHHXQHLSA-N
MW287.26 g/mol
LogP3.04
Rot. Bonds8

About ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate

ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate (PubChem CID 129143870) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate
PubChem CID129143870
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Nameethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate
SMILESC=C(C/C(C(=C)F)=C(F)/C=C\C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H15F2NO4/c1-4-20-13(17)9(2)8-11(10(3)14)12(15)6-5-7-16(18)19/h5-6H,2-4,7-8H2,1H3/b6-5-,12-11+
InChIKeyVSBQIEOTIIISHO-OXHHXQHLSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate?
The IUPAC name of ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate (CID 129143870) is ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate.
What is the SMILES notation for ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate?
The canonical SMILES for ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate is C=C(C/C(C(=C)F)=C(F)/C=C\C[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate?
The InChIKey is VSBQIEOTIIISHO-OXHHXQHLSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-4-20-13(17)9(2)8-11(10(3)14)12(15)6-5-7-16(18)19/h5-6H,2-4,7-8H2,1H3/b6-5-,12-11+.
What are the key properties of ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate?
ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate has a molecular weight of 287.26 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate is sourced from PubChem (CID 129143870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).