2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H,3H,4H-naphtho[1,2-b]pyran-4-one

• ChemBase ID: 184791
• Molecular Formular: C21H16O4
• Molecular Mass: 332.34934
• Monoisotopic Mass: 332.10485899
• SMILES: c12OC(CC(=O)c1ccc1c2cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1CC(Oc2c1ccc1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16O4/c22-17-12-19(14-6-8-18-20(11-14)24-10-9-23-18)25-21-15-4-2-1-3-13(15)5-7-16(17)21/h1-8,11,19H,9-10,12H2
• InChIKey: SOAZYYUSIFAIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H,3H,4H-naphtho[1,2-b]pyran-4-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H,3H-naphtho[1,2-b]pyran-4-one

Database IDs

• PubChem SID: 164240701
• PubChem CID: 4321950

CALCULATED PROPERTIES

• Acid pKa: 14.33739
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5984132
• LogD (pH = 7.4): 3.5984132
• Log P: 3.5984132
• Molar Refractivity: 92.7547 cm^3
• Polarizability: 37.26382 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds