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

• ChemBase ID: 181305
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1c(coc2c1cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H12O4/c18-17-12-3-1-2-4-14(12)21-10-13(17)11-5-6-15-16(9-11)20-8-7-19-15/h1-6,9-10H,7-8H2
• InChIKey: FPPZYUASRDQYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237215
• PubChem CID: 927665

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.74
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 1

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8507009
• LogD (pH = 7.4): 2.8507009
• Log P: 2.8507009
• Molar Refractivity: 76.6976 cm^3
• Polarizability: 29.574902 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