2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-7-ethoxy-3-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 181585
• Molecular Formular: C20H19ClO5
• Molecular Mass: 374.81486
• Monoisotopic Mass: 374.09210139
• SMILES: C1(c2c3c(cc(c2)Cl)COCO3)Oc2c(C(=O)C1C)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)OC(C(C2=O)C)c1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C20H19ClO5/c1-3-24-14-4-5-15-17(8-14)26-19(11(2)18(15)22)16-7-13(21)6-12-9-23-10-25-20(12)16/h4-8,11,19H,3,9-10H2,1-2H3
• InChIKey: XTTBOBICMQPKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-7-ethoxy-3-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-7-ethoxy-3-methyl-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164237495
• PubChem CID: 3837513

CALCULATED PROPERTIES

• Acid pKa: 14.444521
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0986533
• LogD (pH = 7.4): 4.0986533
• Log P: 4.0986533
• Molar Refractivity: 96.809 cm^3
• Polarizability: 37.857845 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds