ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 183664
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC)CC)C(=O)OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H20O7/c1-4-12-8-14-17(10-16(12)25-3)29-21(22(24)26-5-2)19(20(14)23)13-6-7-15-18(9-13)28-11-27-15/h6-10H,4-5,11H2,1-3H3
• InChIKey: BRLRGABMAFSOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164239574
• PubChem CID: 1535460

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1247826
• LogD (pH = 7.4): 4.1247826
• Log P: 4.1247826
• Molar Refractivity: 104.4355 cm^3
• Polarizability: 40.185505 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds