lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

C13H12BrLiO5 — CID 140670992

IUPAClithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cc(Br)cc(OC)c1.[Li+]
InChIInChI=1S/C13H13BrO5.Li/c1-3-19-13(17)12(16)7-11(15)8-4-9(14)6-10(5-8)18-2;/h4-7,15H,3H2,1-2H3;/q;+1/p-1/b11-7-;
InChIKeyRMLRPQIOGQFZSM-AJULUCINSA-M
MW335.08 g/mol
LogP-1.70
Rot. Bonds5

About lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 140670992) has the molecular formula C13H12BrLiO5 and a molecular weight of 335.08 g/mol. Its IUPAC name is lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID140670992
Molecular FormulaC13H12BrLiO5
Molecular Weight335.08 g/mol
Exact Mass334.00
IUPAC Namelithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cc(Br)cc(OC)c1.[Li+]
InChIInChI=1S/C13H13BrO5.Li/c1-3-19-13(17)12(16)7-11(15)8-4-9(14)6-10(5-8)18-2;/h4-7,15H,3H2,1-2H3;/q;+1/p-1/b11-7-;
InChIKeyRMLRPQIOGQFZSM-AJULUCINSA-M
XLogP-1.70
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
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)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140671003
Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 131735133
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
2-amino-1-(3-bromo-5-methoxyphenyl)ethanone
CID 83720839
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 140670992) is lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1cc(Br)cc(OC)c1.[Li+].
What is the InChIKey of lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is RMLRPQIOGQFZSM-AJULUCINSA-M. The full InChI is InChI=1S/C13H13BrO5.Li/c1-3-19-13(17)12(16)7-11(15)8-4-9(14)6-10(5-8)18-2;/h4-7,15H,3H2,1-2H3;/q;+1/p-1/b11-7-;.
What are the key properties of lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 335.08 g/mol, XLogP of -1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 140670992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).