(2E)-1-(8-hydroxy-4-methoxynaphthalen-1-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 183966
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c12c(C(=O)/C=C/c3ccccc3)ccc(c1cccc2O)OC
• Canonical SMILES: COc1ccc(c2c1cccc2O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H16O3/c1-23-19-13-11-15(20-16(19)8-5-9-18(20)22)17(21)12-10-14-6-3-2-4-7-14/h2-13,22H,1H3/b12-10+
• InChIKey: BOMMWKHNOCMZMH-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239876
• PubChem CID: 5907665

CALCULATED PROPERTIES

• Acid pKa: 9.085107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.418453
• LogD (pH = 7.4): 4.4097495
• Log P: 4.4185653
• Molar Refractivity: 91.7713 cm^3
• Polarizability: 36.0229 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds