(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 196340
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(cc(cc1)OC)O)C(=O)/C=C/c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/C(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+
• InChIKey: ZTIPWOFLPVWZDX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252250
• PubChem CID: 5904747

CALCULATED PROPERTIES

• Acid pKa: 8.10452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7626762
• LogD (pH = 7.4): 3.6861382
• Log P: 3.7637463
• Molar Refractivity: 88.2475 cm^3
• Polarizability: 33.491776 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds