copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)

C34H32CuO6+2 — CID 71565696

IUPACcopper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)
SMILESCCC(=O)CC(=O)c1cccc(Oc2ccccc2)c1.CCC(=O)CC(=O)c1cccc(Oc2ccccc2)c1.[Cu+2]
InChIInChI=1S/2C17H16O3.Cu/c2*1-2-14(18)12-17(19)13-7-6-10-16(11-13)20-15-8-4-3-5-9-15;/h2*3-11H,2,12H2,1H3;/q;;+2
InChIKeyOEQZWMMYZMZMJJ-UHFFFAOYSA-N
MW600.17 g/mol
LogP8.06
Rot. Bonds12

About copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)

copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione) (PubChem CID 71565696) has the molecular formula C34H32CuO6+2 and a molecular weight of 600.17 g/mol. Its IUPAC name is copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione).

Molecular Properties

Compound Namecopper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)
PubChem CID71565696
Molecular FormulaC34H32CuO6+2
Molecular Weight600.17 g/mol
Exact Mass599.15
IUPAC Namecopper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)
SMILESCCC(=O)CC(=O)c1cccc(Oc2ccccc2)c1.CCC(=O)CC(=O)c1cccc(Oc2ccccc2)c1.[Cu+2]
InChIInChI=1S/2C17H16O3.Cu/c2*1-2-14(18)12-17(19)13-7-6-10-16(11-13)20-15-8-4-3-5-9-15;/h2*3-11H,2,12H2,1H3;/q;;+2
InChIKeyOEQZWMMYZMZMJJ-UHFFFAOYSA-N
XLogP8.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.17
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylphenoxy)phenyl]propan-1-one
CID 114079071
5-oxo-5-(3-phenoxyphenyl)pentanoic acid
CID 11659220
3-(3-oxopentanoyl)benzonitrile
CID 63990730
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
1-(3-naphthalen-1-yloxyphenyl)propan-1-one
CID 22660295
5-(3-methoxyphenyl)hex-5-en-3-one
CID 143913597
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
CID 2824051
N-[2-(diethylamino)ethyl]-3-phenoxybenzamide
CID 12941795
N-(3-ethylphenyl)-3-phenoxybenzamide
CID 7935232
[2-(methylamino)-2-oxoethyl] 3-phenoxybenzoate
CID 2427068
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274

Frequently Asked Questions

What is the IUPAC name of copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)?
The IUPAC name of copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione) (CID 71565696) is copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione).
What is the SMILES notation for copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)?
The canonical SMILES for copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione) is CCC(=O)CC(=O)c1cccc(Oc2ccccc2)c1.CCC(=O)CC(=O)c1cccc(Oc2ccccc2)c1.[Cu+2].
What is the InChIKey of copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)?
The InChIKey is OEQZWMMYZMZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16O3.Cu/c2*1-2-14(18)12-17(19)13-7-6-10-16(11-13)20-15-8-4-3-5-9-15;/h2*3-11H,2,12H2,1H3;/q;;+2.
What are the key properties of copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)?
copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione) has a molecular weight of 600.17 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione) is sourced from PubChem (CID 71565696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).