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

• ChemBase ID: 198850
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C27H24O7/c1-4-31-27(29)19-8-10-20(11-9-19)34-26-17(2)33-24-15-22(12-13-23(24)25(26)28)32-16-18-6-5-7-21(14-18)30-3/h5-15H,4,16H2,1-3H3
• InChIKey: MABABEHCVFDCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254760
• PubChem CID: 1802939

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.197997
• LogD (pH = 7.4): 5.197997
• Log P: 5.197997
• Molar Refractivity: 127.6474 cm^3
• Polarizability: 48.607826 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds