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

• ChemBase ID: 187385
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1ccc(C(=O)OC)cc1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-12-21(29-15-17-8-10-19(11-9-17)25(27)28-2)24-20(18-6-4-3-5-7-18)14-23(26)30-22(24)13-16/h3-14H,15H2,1-2H3
• InChIKey: VJEQXMQCRBHFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243295
• PubChem CID: 1286934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.300258
• LogD (pH = 7.4): 5.300258
• Log P: 5.300258
• Molar Refractivity: 123.2436 cm^3
• Polarizability: 43.572044 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds