1-(3,4-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione

• ChemBase ID: 190145
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c1(c(c2c(cc1)cccc2)O)C(=O)CC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C21H18O5/c1-25-19-10-8-14(11-20(19)26-2)17(22)12-18(23)16-9-7-13-5-3-4-6-15(13)21(16)24/h3-11,24H,12H2,1-2H3
• InChIKey: OJQXDLSXIJAJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione

Database IDs

• PubChem SID: 164246055
• PubChem CID: 4308963

CALCULATED PROPERTIES

• Acid pKa: 9.232439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1978498
• LogD (pH = 7.4): 4.1916037
• Log P: 4.19793
• Molar Refractivity: 97.9795 cm^3
• Polarizability: 38.698315 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds