copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)

C30H6CuF16O4 — CID 139199034

IUPACcopper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)
SMILESO=C(/C=C(\[O-])c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.O=C(/C=C(\[O-])c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.[Cu+2]
InChIInChI=1S/2C15H4F8O2.Cu/c2*16-4-1-5(17)13(21)10(12(4)20)8(24)3-9(25)11-14(22)6(18)2-7(19)15(11)23;/h2*1-3,24H;/q;;+2/p-2/b2*8-3-;
InChIKeyULVKJYXSRYWKNI-LPOQDMTFSA-L
MW797.89 g/mol
LogP6.76
Rot. Bonds6

About copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)

copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate) (PubChem CID 139199034) has the molecular formula C30H6CuF16O4 and a molecular weight of 797.89 g/mol. Its IUPAC name is copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate).

Molecular Properties

Compound Namecopper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)
PubChem CID139199034
Molecular FormulaC30H6CuF16O4
Molecular Weight797.89 g/mol
Exact Mass796.93
IUPAC Namecopper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)
SMILESO=C(/C=C(\[O-])c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.O=C(/C=C(\[O-])c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.[Cu+2]
InChIInChI=1S/2C15H4F8O2.Cu/c2*16-4-1-5(17)13(21)10(12(4)20)8(24)3-9(25)11-14(22)6(18)2-7(19)15(11)23;/h2*1-3,24H;/q;;+2/p-2/b2*8-3-;
InChIKeyULVKJYXSRYWKNI-LPOQDMTFSA-L
XLogP6.76
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872
2-carboxy-3,4,6-trifluorophenolate
CID 164845116
(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate
CID 164845157
methyl (E)-3-hydroxy-3-methoxy-2-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 23235309
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
(2R)-2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 7171735
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
[amino-(2,3,5,6-tetrafluorophenyl)methylidene]azanium
CID 6347221
2-bromo-1-(2,3,5-trifluoro-6-methoxyphenyl)ethanone
CID 131380731
(2,3,5,6-tetrafluorophenyl) N-methylcarbamate
CID 155696614
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061

Frequently Asked Questions

What is the IUPAC name of copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)?
The IUPAC name of copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate) (CID 139199034) is copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate).
What is the SMILES notation for copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)?
The canonical SMILES for copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate) is O=C(/C=C(\[O-])c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.O=C(/C=C(\[O-])c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F.[Cu+2].
What is the InChIKey of copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)?
The InChIKey is ULVKJYXSRYWKNI-LPOQDMTFSA-L. The full InChI is InChI=1S/2C15H4F8O2.Cu/c2*16-4-1-5(17)13(21)10(12(4)20)8(24)3-9(25)11-14(22)6(18)2-7(19)15(11)23;/h2*1-3,24H;/q;;+2/p-2/b2*8-3-;.
What are the key properties of copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)?
copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate) has a molecular weight of 797.89 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate) is sourced from PubChem (CID 139199034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).