8-[(1E)-3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 184970
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(cc(cc1)C)O)C(=O)/C=C/c1c2c(cc(C(=O)O)c1)COCO2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)/C=C/c1cc(cc2c1OCOC2)C(=O)O
• InChI: InChI=1S/C19H16O6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,21H,9-10H2,1H3,(H,22,23)/b5-3+
• InChIKey: OZOKEJHZINVWBM-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1E)-3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-[(1E)-3-(2-hydroxy-4-methylphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164240880
• PubChem CID: 5909963

CALCULATED PROPERTIES

• Acid pKa: 4.22144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.765373
• LogD (pH = 7.4): 0.9939885
• Log P: 4.064446
• Molar Refractivity: 92.0261 cm^3
• Polarizability: 34.377884 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds