1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione

• ChemBase ID: 186687
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(C(=O)CC(=O)c2ccccc2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)CC(=O)c1ccccc1)O
• InChI: InChI=1S/C16H14O4/c1-20-12-7-8-14(17)13(9-12)16(19)10-15(18)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
• InChIKey: BLZXDUVTDYZVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione
• Synonyms: 1-(2-hydroxy-5-methoxyphenyl)-3-phenylpropane-1,3-dione

Database IDs

• CAS Number: 67029-87-2
• MDL Number: MFCD20502998
• PubChem SID: 164242597
• PubChem CID: 776118

CALCULATED PROPERTIES

• Acid pKa: 9.312366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3660204
• LogD (pH = 7.4): 3.3579457
• Log P: 3.3661242
• Molar Refractivity: 75.0661 cm^3
• Polarizability: 28.674915 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers & Tautomers
• Classification: Rare Derivatives of Natural Compounds