chromium(3+);2,4-dioxo-4-phenylbutanoate

C10H7CrO4+2 — CID 172832057

IUPACchromium(3+);2,4-dioxo-4-phenylbutanoate
SMILESO=C([O-])C(=O)CC(=O)c1ccccc1.[Cr+3]
InChIInChI=1S/C10H8O4.Cr/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7;/h1-5H,6H2,(H,13,14);/q;+3/p-1
InChIKeyVQJVJIIJKRICIT-UHFFFAOYSA-M
MW243.16 g/mol
LogP-0.42
Rot. Bonds4

About chromium(3+);2,4-dioxo-4-phenylbutanoate

chromium(3+);2,4-dioxo-4-phenylbutanoate (PubChem CID 172832057) has the molecular formula C10H7CrO4+2 and a molecular weight of 243.16 g/mol. Its IUPAC name is chromium(3+);2,4-dioxo-4-phenylbutanoate.

Molecular Properties

Compound Namechromium(3+);2,4-dioxo-4-phenylbutanoate
PubChem CID172832057
Molecular FormulaC10H7CrO4+2
Molecular Weight243.16 g/mol
Exact Mass242.97
IUPAC Namechromium(3+);2,4-dioxo-4-phenylbutanoate
SMILESO=C([O-])C(=O)CC(=O)c1ccccc1.[Cr+3]
InChIInChI=1S/C10H8O4.Cr/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7;/h1-5H,6H2,(H,13,14);/q;+3/p-1
InChIKeyVQJVJIIJKRICIT-UHFFFAOYSA-M
XLogP-0.42
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
silver 3-oxo-3-phenylpropanoate
CID 86633512
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
CID 24834538
N'-(2,4-dioxo-4-phenylbutanoyl)benzohydrazide
CID 4049162
CID 173152165
CID 173152165

Frequently Asked Questions

What is the IUPAC name of chromium(3+);2,4-dioxo-4-phenylbutanoate?
The IUPAC name of chromium(3+);2,4-dioxo-4-phenylbutanoate (CID 172832057) is chromium(3+);2,4-dioxo-4-phenylbutanoate.
What is the SMILES notation for chromium(3+);2,4-dioxo-4-phenylbutanoate?
The canonical SMILES for chromium(3+);2,4-dioxo-4-phenylbutanoate is O=C([O-])C(=O)CC(=O)c1ccccc1.[Cr+3].
What is the InChIKey of chromium(3+);2,4-dioxo-4-phenylbutanoate?
The InChIKey is VQJVJIIJKRICIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O4.Cr/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7;/h1-5H,6H2,(H,13,14);/q;+3/p-1.
What are the key properties of chromium(3+);2,4-dioxo-4-phenylbutanoate?
chromium(3+);2,4-dioxo-4-phenylbutanoate has a molecular weight of 243.16 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);2,4-dioxo-4-phenylbutanoate is sourced from PubChem (CID 172832057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).