oxovanadiumbis(ylium) bis(3-oxo-1-phenylbut-1-en-1-olate)

• ChemBase ID: 108746
• Molecular Formular: C20H18O5V
• Molecular Mass: 389.29542
• Monoisotopic Mass: 389.05938318
• SMILES: O=[V+2].CC(=O)/C=C(\[O-])/c1ccccc1.CC(=O)/C=C(\[O-])/c1ccccc1
• Canonical SMILES: [O-]/C(=C\C(=O)C)/c1ccccc1.[O-]/C(=C\C(=O)C)/c1ccccc1.[V+2]=O
• InChI: InChI=1S/2C10H10O2.O.V/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;;/h2*2-7,12H,1H3;;/q;;;+2/p-2
• InChIKey: WLGMPWWTPUAUBV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: oxovanadiumbis(ylium) bis(3-oxo-1-phenylbut-1-en-1-olate)
• IUPAC Traditional name: oxovanadium(IV) bis(3-oxo-1-phenylbut-1-en-1-olate)
• Synonyms: bis(1-PHENYL-1,3-BUTANEDIONO)OXOVANADIUM (IV)

Database IDs

• CAS Number: 14767-37-4
• EC Number: 238-832-3
• PubChem SID: 162094992
• PubChem CID: 5483716

CALCULATED PROPERTIES

• Acid pKa: 8.621746
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7118374
• LogD (pH = 7.4): 1.6868918
• Log P: 1.7121649
• Molar Refractivity: 59.0536 cm^3
• Polarizability: 17.925251 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208596

MP Biomedicals Rare Chemical collection