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

• ChemBase ID: 196546
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22O6/c1-3-5-15-10-16-20(12-19(15)29-22(24)4-2)28-13-17(23(16)25)14-6-7-18-21(11-14)27-9-8-26-18/h6-7,10-13H,3-5,8-9H2,1-2H3
• InChIKey: CKRDNJLJSBNFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252456
• PubChem CID: 1307315

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5610566
• LogD (pH = 7.4): 4.5610566
• Log P: 4.5610566
• Molar Refractivity: 106.7001 cm^3
• Polarizability: 41.304108 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds