methyl 5-{[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 184930
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1oc(C(=O)OC)cc1)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C23H18O6/c1-14-21(15-6-4-3-5-7-15)22(24)18-10-8-16(12-20(18)28-14)27-13-17-9-11-19(29-17)23(25)26-2/h3-12H,13H2,1-2H3
• InChIKey: BOMHMJQICPSPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164240840
• PubChem CID: 984056

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0901675
• LogD (pH = 7.4): 4.0901675
• Log P: 4.0901675
• Molar Refractivity: 106.9288 cm^3
• Polarizability: 40.522873 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds