tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)

C40H32O16Zr+4 — CID 175883253

IUPACtetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
SMILESO=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.[Zr+4]
InChIInChI=1S/4C10H8O4.Zr/c4*11-8(6-9(12)10(13)14)7-4-2-1-3-5-7;/h4*1-5H,6H2,(H,13,14);/q;;;;+4
InChIKeyXOVWYOXUQLMXPF-UHFFFAOYSA-N
MW859.90 g/mol
LogP3.65
Rot. Bonds16

About tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)

tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+) (PubChem CID 175883253) has the molecular formula C40H32O16Zr+4 and a molecular weight of 859.90 g/mol. Its IUPAC name is tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+).

Molecular Properties

Compound Nametetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
PubChem CID175883253
Molecular FormulaC40H32O16Zr+4
Molecular Weight859.90 g/mol
Exact Mass858.07
IUPAC Nametetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
SMILESO=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.[Zr+4]
InChIInChI=1S/4C10H8O4.Zr/c4*11-8(6-9(12)10(13)14)7-4-2-1-3-5-7;/h4*1-5H,6H2,(H,13,14);/q;;;;+4
InChIKeyXOVWYOXUQLMXPF-UHFFFAOYSA-N
XLogP3.65
TPSA285.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.90
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
2,4-dioxo-4-pyridin-4-ylbutanoic acid
CID 516697
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
silver 3-oxo-3-phenylpropanoate
CID 86633512
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
benzene;2-hydroxy-1-phenylethanone
CID 174663024
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
N'-(2,4-dioxo-4-phenylbutanoyl)benzohydrazide
CID 4049162

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)?
The IUPAC name of tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+) (CID 175883253) is tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+).
What is the SMILES notation for tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)?
The canonical SMILES for tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+) is O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.O=C(O)C(=O)CC(=O)c1ccccc1.[Zr+4].
What is the InChIKey of tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)?
The InChIKey is XOVWYOXUQLMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8O4.Zr/c4*11-8(6-9(12)10(13)14)7-4-2-1-3-5-7;/h4*1-5H,6H2,(H,13,14);/q;;;;+4.
What are the key properties of tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)?
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+) has a molecular weight of 859.90 g/mol, XLogP of 3.65, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+) is sourced from PubChem (CID 175883253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).