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

• ChemBase ID: 190112
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: c1(c(c2c(cc1)cccc2)O)C(=O)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C20H16O4/c1-24-15-9-6-14(7-10-15)18(21)12-19(22)17-11-8-13-4-2-3-5-16(13)20(17)23/h2-11,23H,12H2,1H3
• InChIKey: JRHSIUOBVWRNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246022
• PubChem CID: 905009

CALCULATED PROPERTIES

• Acid pKa: 9.368275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.355542
• LogD (pH = 7.4): 4.3509693
• Log P: 4.355601
• Molar Refractivity: 91.5163 cm^3
• Polarizability: 36.191166 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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