sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

C13H12ClNaO4 — CID 158594045

IUPACsodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1ccc(Cl)c(C)c1.[Na+]
InChIInChI=1S/C13H13ClO4.Na/c1-3-18-13(17)12(16)7-11(15)9-4-5-10(14)8(2)6-9;/h4-7,15H,3H2,1-2H3;/q;+1/p-1/b11-7-;
InChIKeyPJCCQJIAOUTQLF-AJULUCINSA-M
MW290.68 g/mol
LogP-1.51
Rot. Bonds4

About sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 158594045) has the molecular formula C13H12ClNaO4 and a molecular weight of 290.68 g/mol. Its IUPAC name is sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID158594045
Molecular FormulaC13H12ClNaO4
Molecular Weight290.68 g/mol
Exact Mass290.03
IUPAC Namesodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1ccc(Cl)c(C)c1.[Na+]
InChIInChI=1S/C13H13ClO4.Na/c1-3-18-13(17)12(16)7-11(15)9-4-5-10(14)8(2)6-9;/h4-7,15H,3H2,1-2H3;/q;+1/p-1/b11-7-;
InChIKeyPJCCQJIAOUTQLF-AJULUCINSA-M
XLogP-1.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 5-1.51
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

lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 67153531
lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
4-chloro-N-ethoxy-3-methylbenzamide
CID 115694489
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670992
Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 131735133

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 158594045) is sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1ccc(Cl)c(C)c1.[Na+].
What is the InChIKey of sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is PJCCQJIAOUTQLF-AJULUCINSA-M. The full InChI is InChI=1S/C13H13ClO4.Na/c1-3-18-13(17)12(16)7-11(15)9-4-5-10(14)8(2)6-9;/h4-7,15H,3H2,1-2H3;/q;+1/p-1/b11-7-;.
What are the key properties of sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 290.68 g/mol, XLogP of -1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 158594045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).