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

• ChemBase ID: 182594
• Molecular Formular: C17H12Cl2O4
• Molecular Mass: 351.18078
• Monoisotopic Mass: 350.01126422
• SMILES: c12c(C(=O)CC(O1)c1cc3c(OCCO3)cc1)cc(cc2Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H12Cl2O4/c18-10-6-11-13(20)8-15(23-17(11)12(19)7-10)9-1-2-14-16(5-9)22-4-3-21-14/h1-2,5-7,15H,3-4,8H2
• InChIKey: RFCBXKDMPQRACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238504
• PubChem CID: 3335792

CALCULATED PROPERTIES

• Acid pKa: 14.119225
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.817026
• LogD (pH = 7.4): 3.817026
• Log P: 3.817026
• Molar Refractivity: 85.9141 cm^3
• Polarizability: 33.58839 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