2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one

• ChemBase ID: 193162
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H10O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-8H,9H2
• InChIKey: XJKWXDPKDNEEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)chromen-4-one

Database IDs

• PubChem SID: 164249072
• PubChem CID: 265714

CALCULATED PROPERTIES

• Acid pKa: 15.6323185
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5906186
• LogD (pH = 7.4): 2.5906186
• Log P: 2.5906186
• Molar Refractivity: 72.7381 cm^3
• Polarizability: 27.731949 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds