(2E)-3-(3,4-dimethoxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 190363
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c(c2c(cc1)cccc2)O)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C21H18O4/c1-24-19-12-8-14(13-20(19)25-2)7-11-18(22)17-10-9-15-5-3-4-6-16(15)21(17)23/h3-13,23H,1-2H3/b11-7+
• InChIKey: AOXZKEBKRSOYMQ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246273
• PubChem CID: 5729341

CALCULATED PROPERTIES

• Acid pKa: 7.8051977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9087653
• LogD (pH = 7.4): 4.768128
• Log P: 4.9108944
• Molar Refractivity: 98.2345 cm^3
• Polarizability: 38.504585 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds