methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 184218
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20O7/c1-3-4-14-7-15-19(9-18(14)27-11-21(23)25-2)26-10-16(22(15)24)13-5-6-17-20(8-13)29-12-28-17/h5-10H,3-4,11-12H2,1-2H3
• InChIKey: NNOQXTZBOCAPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-6-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164240128
• PubChem CID: 1778997

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8295667
• LogD (pH = 7.4): 3.8295667
• Log P: 3.8295667
• Molar Refractivity: 103.0672 cm^3
• Polarizability: 40.187683 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds