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

• ChemBase ID: 183130
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC)CCC)C(=O)OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CCC
• InChI: InChI=1S/C23H22O7/c1-4-6-13-9-15-18(11-17(13)26-3)30-22(23(25)27-5-2)20(21(15)24)14-7-8-16-19(10-14)29-12-28-16/h7-11H,4-6,12H2,1-3H3
• InChIKey: PQKDWLACOBZZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239040
• PubChem CID: 1760989

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.569351
• LogD (pH = 7.4): 4.569351
• Log P: 4.569351
• Molar Refractivity: 109.0365 cm^3
• Polarizability: 42.019474 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