(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate

C11H8ClO4- — CID 86311368

IUPAC(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
SMILESCOC(=O)C(=O)/C=C(\[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-6,13H,1H3/p-1/b9-6-
InChIKeyMZFJPAFGPHWXGR-TWGQIWQCSA-M
MW239.63 g/mol
LogP0.78
Rot. Bonds3

About (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate

(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 86311368) has the molecular formula C11H8ClO4- and a molecular weight of 239.63 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
PubChem CID86311368
Molecular FormulaC11H8ClO4-
Molecular Weight239.63 g/mol
Exact Mass239.01
IUPAC Name(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
SMILESCOC(=O)C(=O)/C=C(\[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-6,13H,1H3/p-1/b9-6-
InChIKeyMZFJPAFGPHWXGR-TWGQIWQCSA-M
XLogP0.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.63
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
sodium (Z)-1-(2,6-dimethoxyphenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 23667840
4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
CID 4089070
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl (2E)-2-(4-chlorophenyl)-2-methoxyiminoacetate
CID 15416041
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate (CID 86311368) is (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate is COC(=O)C(=O)/C=C(\[O-])c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is MZFJPAFGPHWXGR-TWGQIWQCSA-M. The full InChI is InChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-6,13H,1H3/p-1/b9-6-.
What are the key properties of (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate?
(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 239.63 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 86311368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).