3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxo-4H-chromen-7-yl propanoate

• ChemBase ID: 183438
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(=O)CC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C22H20O6/c1-3-16-21(13-5-8-17-19(11-13)26-10-9-25-17)22(24)15-7-6-14(12-18(15)28-16)27-20(23)4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: CVWFQHYNUMSCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxo-4H-chromen-7-yl propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164239348
• PubChem CID: 1770753

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.8830929
• LogD (pH = 7.4): 3.8830929
• Log P: 3.8830929
• Molar Refractivity: 102.8 cm^3
• Polarizability: 39.542294 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds