(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate

C10H5F4O3- — CID 164845157

IUPAC(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate
SMILESCOC(=O)/C=C(\[O-])c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C10H6F4O3/c1-17-7(16)3-6(15)4-2-5(11)9(13)10(14)8(4)12/h2-3,15H,1H3/p-1/b6-3-
InChIKeyJBADRCKLRNLNBD-UTCJRWHESA-M
MW249.14 g/mol
LogP1.12
Rot. Bonds2

About (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate

(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate (PubChem CID 164845157) has the molecular formula C10H5F4O3- and a molecular weight of 249.14 g/mol. Its IUPAC name is (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate
PubChem CID164845157
Molecular FormulaC10H5F4O3-
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate
SMILESCOC(=O)/C=C(\[O-])c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C10H6F4O3/c1-17-7(16)3-6(15)4-2-5(11)9(13)10(14)8(4)12/h2-3,15H,1H3/p-1/b6-3-
InChIKeyJBADRCKLRNLNBD-UTCJRWHESA-M
XLogP1.12
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 164845102
methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 167667033
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
trimethylstannyl 2,3,4,5-tetrafluorobenzoate
CID 71422031
N-(3,5-dimethoxyphenyl)-2,3,4,5-tetrafluorobenzamide
CID 7960826
methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
CID 167700409
methyl (Z)-3-(2,3-difluorophenyl)-3-hydroxyprop-2-enoate
CID 82017652
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
2,3,4,5-tetrafluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83058281

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate?
The IUPAC name of (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate (CID 164845157) is (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate.
What is the SMILES notation for (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate?
The canonical SMILES for (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate is COC(=O)/C=C(\[O-])c1cc(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate?
The InChIKey is JBADRCKLRNLNBD-UTCJRWHESA-M. The full InChI is InChI=1S/C10H6F4O3/c1-17-7(16)3-6(15)4-2-5(11)9(13)10(14)8(4)12/h2-3,15H,1H3/p-1/b6-3-.
What are the key properties of (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate?
(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate has a molecular weight of 249.14 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate is sourced from PubChem (CID 164845157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).