(2E)-1-(3,4-dimethoxyphenyl)-3-(8-hydroxy-4-methoxynaphthalen-1-yl)prop-2-en-1-one

• ChemBase ID: 185728
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12c(c(ccc1/C=C/C(=O)c1cc(c(cc1)OC)OC)OC)cccc2O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1ccc(c2c1c(O)ccc2)OC
• InChI: InChI=1S/C22H20O5/c1-25-19-11-8-14(22-16(19)5-4-6-18(22)24)7-10-17(23)15-9-12-20(26-2)21(13-15)27-3/h4-13,24H,1-3H3/b10-7+
• InChIKey: LISOUMITXJIWNK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dimethoxyphenyl)-3-(8-hydroxy-4-methoxynaphthalen-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dimethoxyphenyl)-3-(8-hydroxy-4-methoxynaphthalen-1-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164241638
• PubChem CID: 5344742

CALCULATED PROPERTIES

• Acid pKa: 9.3895445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1031675
• LogD (pH = 7.4): 4.098825
• Log P: 4.103223
• Molar Refractivity: 104.6977 cm^3
• Polarizability: 41.002388 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds