2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-benzo[f]chromen-3-one

• ChemBase ID: 183118
• Molecular Formular: C21H14O4
• Molecular Mass: 330.33346
• Monoisotopic Mass: 330.08920893
• SMILES: c1(c(=O)oc2c(c1)c1c(cc2)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1oc2ccc3c(c2cc1c1ccc2c(c1)OCCO2)cccc3
• InChI: InChI=1S/C21H14O4/c22-21-16(14-6-8-19-20(11-14)24-10-9-23-19)12-17-15-4-2-1-3-13(15)5-7-18(17)25-21/h1-8,11-12H,9-10H2
• InChIKey: LRDNJNNYFPAACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239028
• PubChem CID: 728398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9540567
• LogD (pH = 7.4): 3.9540567
• Log P: 3.9540567
• Molar Refractivity: 93.4083 cm^3
• Polarizability: 37.18016 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