chromium(2+);tris(3-oxo-3-phenylpropanoate)

C27H21CrO9- — CID 20833080

IUPACchromium(2+);tris(3-oxo-3-phenylpropanoate)
SMILESO=C([O-])CC(=O)c1ccccc1.O=C([O-])CC(=O)c1ccccc1.O=C([O-])CC(=O)c1ccccc1.[Cr+2]
InChIInChI=1S/3C9H8O3.Cr/c3*10-8(6-9(11)12)7-4-2-1-3-5-7;/h3*1-5H,6H2,(H,11,12);/q;;;+2/p-3
InChIKeyQZFUXVMRRBFLDC-UHFFFAOYSA-K
MW541.45 g/mol
LogP0.03
Rot. Bonds9

About chromium(2+);tris(3-oxo-3-phenylpropanoate)

chromium(2+);tris(3-oxo-3-phenylpropanoate) (PubChem CID 20833080) has the molecular formula C27H21CrO9- and a molecular weight of 541.45 g/mol. Its IUPAC name is chromium(2+);tris(3-oxo-3-phenylpropanoate).

Molecular Properties

Compound Namechromium(2+);tris(3-oxo-3-phenylpropanoate)
PubChem CID20833080
Molecular FormulaC27H21CrO9-
Molecular Weight541.45 g/mol
Exact Mass541.06
IUPAC Namechromium(2+);tris(3-oxo-3-phenylpropanoate)
SMILESO=C([O-])CC(=O)c1ccccc1.O=C([O-])CC(=O)c1ccccc1.O=C([O-])CC(=O)c1ccccc1.[Cr+2]
InChIInChI=1S/3C9H8O3.Cr/c3*10-8(6-9(11)12)7-4-2-1-3-5-7;/h3*1-5H,6H2,(H,11,12);/q;;;+2/p-3
InChIKeyQZFUXVMRRBFLDC-UHFFFAOYSA-K
XLogP0.03
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

silver 3-oxo-3-phenylpropanoate
CID 86633512
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
erbium;1-phenylbutane-1,3-dione
CID 175058632
dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
CID 134924771
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513

Frequently Asked Questions

What is the IUPAC name of chromium(2+);tris(3-oxo-3-phenylpropanoate)?
The IUPAC name of chromium(2+);tris(3-oxo-3-phenylpropanoate) (CID 20833080) is chromium(2+);tris(3-oxo-3-phenylpropanoate).
What is the SMILES notation for chromium(2+);tris(3-oxo-3-phenylpropanoate)?
The canonical SMILES for chromium(2+);tris(3-oxo-3-phenylpropanoate) is O=C([O-])CC(=O)c1ccccc1.O=C([O-])CC(=O)c1ccccc1.O=C([O-])CC(=O)c1ccccc1.[Cr+2].
What is the InChIKey of chromium(2+);tris(3-oxo-3-phenylpropanoate)?
The InChIKey is QZFUXVMRRBFLDC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H8O3.Cr/c3*10-8(6-9(11)12)7-4-2-1-3-5-7;/h3*1-5H,6H2,(H,11,12);/q;;;+2/p-3.
What are the key properties of chromium(2+);tris(3-oxo-3-phenylpropanoate)?
chromium(2+);tris(3-oxo-3-phenylpropanoate) has a molecular weight of 541.45 g/mol, XLogP of 0.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(2+);tris(3-oxo-3-phenylpropanoate) is sourced from PubChem (CID 20833080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).