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

• ChemBase ID: 211396
• Molecular Formular: C28H20O8
• Molecular Mass: 484.4536
• Monoisotopic Mass: 484.1158176
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C28H20O8/c1-32-23-5-3-4-18-12-22(28(31)36-26(18)23)21-14-25(29)35-24-13-19(10-11-20(21)24)34-15-16-6-8-17(9-7-16)27(30)33-2/h3-14H,15H2,1-2H3
• InChIKey: MRTVDAHVANGASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267306
• PubChem CID: 4838249

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3214087
• LogD (pH = 7.4): 4.3214087
• Log P: 4.3214087
• Molar Refractivity: 130.2964 cm^3
• Polarizability: 49.729214 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds