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

• ChemBase ID: 184142
• Molecular Formular: C17H13ClO4
• Molecular Mass: 316.73572
• Monoisotopic Mass: 316.05023658
• SMILES: c1(C2Oc3c(C(=O)C2)cccc3)c2c(cc(c1)Cl)COCO2
• Canonical SMILES: Clc1cc(C2CC(=O)c3c(O2)cccc3)c2c(c1)COCO2
• InChI: InChI=1S/C17H13ClO4/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/h1-6,16H,7-9H2
• InChIKey: ATMAPKQGVIOYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240052
• PubChem CID: 3807780

CALCULATED PROPERTIES

• Acid pKa: 13.776594
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3565302
• LogD (pH = 7.4): 3.35653
• Log P: 3.3565302
• Molar Refractivity: 81.0227 cm^3
• Polarizability: 31.651094 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