methyl 3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3-phenylpropanoate

• ChemBase ID: 227845
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c12c(c(=O)c(co2)c2ccc(cc2)O)ccc(c1C(CC(=O)OC)c1ccccc1)O
• Canonical SMILES: COC(=O)CC(c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C25H20O6/c1-30-22(28)13-19(15-5-3-2-4-6-15)23-21(27)12-11-18-24(29)20(14-31-25(18)23)16-7-9-17(26)10-8-16/h2-12,14,19,26-27H,13H2,1H3
• InChIKey: OTSDTXFYHDCDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3-phenylpropanoate
• IUPAC Traditional name: methyl 3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate

Database IDs

• PubChem SID: 164283755
• PubChem CID: 71754964

CALCULATED PROPERTIES

• Acid pKa: 6.248501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.308699
• LogD (pH = 7.4): 3.229705
• Log P: 4.379472
• Molar Refractivity: 115.0233 cm^3
• Polarizability: 44.1981 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds