3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 80065
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: O1c2cc(ccc2OCC1)/C=C/C(=O)c1cc(ccc1O)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C18H16O5/c1-21-13-4-6-16(20)14(11-13)15(19)5-2-12-3-7-17-18(10-12)23-9-8-22-17/h2-7,10-11,20H,8-9H2,1H3
• InChIKey: UMZBYPJNUUPJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276147
• PubChem SID: 162067185
• PubChem CID: 5708657

CALCULATED PROPERTIES

• Acid pKa: 8.617674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5918925
• LogD (pH = 7.4): 3.566854
• Log P: 3.5922213
• Molar Refractivity: 86.2785 cm^3
• Polarizability: 32.766983 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true