1-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 219315
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1(c(c2c(cc1)cccc2)O)C(=O)C=Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C=CC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C20H16O3/c1-23-16-10-6-14(7-11-16)8-13-19(21)18-12-9-15-4-2-3-5-17(15)20(18)22/h2-13,22H,1H3
• InChIKey: FCQCOOZSDMTDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164275225
• PubChem CID: 4736920

CALCULATED PROPERTIES

• Acid pKa: 7.8052154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.066437
• LogD (pH = 7.4): 4.925804
• Log P: 5.0685654
• Molar Refractivity: 91.7713 cm^3
• Polarizability: 36.017937 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds