methyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 208871
• Molecular Formular: C24H20O8
• Molecular Mass: 436.4108
• Monoisotopic Mass: 436.1158176
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(OC(C(=O)OC)C)cc2)C)oc(=O)c1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC)C
• InChI: InChI=1S/C24H20O8/c1-12-18(30-13(2)23(26)29-4)9-8-15-16(11-20(25)31-21(12)15)17-10-14-6-5-7-19(28-3)22(14)32-24(17)27/h5-11,13H,1-4H3
• InChIKey: NVACJIKHPZSPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-2-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164264781
• PubChem CID: 4834855

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2995214
• LogD (pH = 7.4): 3.2995214
• Log P: 3.2995214
• Molar Refractivity: 114.0473 cm^3
• Polarizability: 43.810146 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds