2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-4H-chromen-4-one

• ChemBase ID: 185687
• Molecular Formular: C17H11ClO4
• Molecular Mass: 314.71984
• Monoisotopic Mass: 314.03458651
• SMILES: c1(c2c3c(cc(c2)Cl)COCO3)cc(=O)c2c(o1)cccc2
• Canonical SMILES: Clc1cc2COCOc2c(c1)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H11ClO4/c18-11-5-10-8-20-9-21-17(10)13(6-11)16-7-14(19)12-3-1-2-4-15(12)22-16/h1-7H,8-9H2
• InChIKey: MOICRBBIYUJOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)chromen-4-one

Database IDs

• PubChem SID: 164241597
• PubChem CID: 728418

CALCULATED PROPERTIES

• Acid pKa: 14.876256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2281113
• LogD (pH = 7.4): 3.2281113
• Log P: 3.2281113
• Molar Refractivity: 82.6468 cm^3
• Polarizability: 31.470732 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