copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)

C20H18CuO4 — CID 5486779

IUPACcopper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)
SMILESCC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.[Cu+2]
InChIInChI=1S/2C10H10O2.Cu/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,12H,1H3;/q;;+2/p-2/b2*10-7-;
InChIKeyIIPJCJBKVVFLHI-CVMHYBSASA-L
MW385.91 g/mol
LogP1.95
Rot. Bonds4

About copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)

copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate) (PubChem CID 5486779) has the molecular formula C20H18CuO4 and a molecular weight of 385.91 g/mol. Its IUPAC name is copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate).

Molecular Properties

Compound Namecopper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)
PubChem CID5486779
Molecular FormulaC20H18CuO4
Molecular Weight385.91 g/mol
Exact Mass385.05
IUPAC Namecopper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)
SMILESCC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.[Cu+2]
InChIInChI=1S/2C10H10O2.Cu/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,12H,1H3;/q;;+2/p-2/b2*10-7-;
InChIKeyIIPJCJBKVVFLHI-CVMHYBSASA-L
XLogP1.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.91
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)?
The IUPAC name of copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate) (CID 5486779) is copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate).
What is the SMILES notation for copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)?
The canonical SMILES for copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate) is CC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.[Cu+2].
What is the InChIKey of copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)?
The InChIKey is IIPJCJBKVVFLHI-CVMHYBSASA-L. The full InChI is InChI=1S/2C10H10O2.Cu/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,12H,1H3;/q;;+2/p-2/b2*10-7-;.
What are the key properties of copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)?
copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate) has a molecular weight of 385.91 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis((Z)-3-oxo-1-phenylbut-1-en-1-olate) is sourced from PubChem (CID 5486779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).