(2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene

C12H14BrFO — CID 126633716

IUPAC(2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene
SMILESC=CO/C(=C\C)C(=C)/C=C(F)\C=C(/C)Br
InChIInChI=1S/C12H14BrFO/c1-5-12(15-6-2)9(3)7-11(14)8-10(4)13/h5-8H,2-3H2,1,4H3/b10-8+,11-7+,12-5-
InChIKeyXTUVOSVBTRSYHK-RYVBEWDQSA-N
MW273.15 g/mol
LogP4.76
Rot. Bonds5

About (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene

(2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene (PubChem CID 126633716) has the molecular formula C12H14BrFO and a molecular weight of 273.15 g/mol. Its IUPAC name is (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene.

Molecular Properties

Compound Name(2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene
PubChem CID126633716
Molecular FormulaC12H14BrFO
Molecular Weight273.15 g/mol
Exact Mass272.02
IUPAC Name(2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene
SMILESC=CO/C(=C\C)C(=C)/C=C(F)\C=C(/C)Br
InChIInChI=1S/C12H14BrFO/c1-5-12(15-6-2)9(3)7-11(14)8-10(4)13/h5-8H,2-3H2,1,4H3/b10-8+,11-7+,12-5-
InChIKeyXTUVOSVBTRSYHK-RYVBEWDQSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene?
The IUPAC name of (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene (CID 126633716) is (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene.
What is the SMILES notation for (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene?
The canonical SMILES for (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene is C=CO/C(=C\C)C(=C)/C=C(F)\C=C(/C)Br.
What is the InChIKey of (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene?
The InChIKey is XTUVOSVBTRSYHK-RYVBEWDQSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-5-12(15-6-2)9(3)7-11(14)8-10(4)13/h5-8H,2-3H2,1,4H3/b10-8+,11-7+,12-5-.
What are the key properties of (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene?
(2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene has a molecular weight of 273.15 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7Z)-2-bromo-7-ethenoxy-4-fluoro-6-methylidenenona-2,4,7-triene is sourced from PubChem (CID 126633716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).