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

• ChemBase ID: 200881
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C26H22O7/c1-3-30-26(28)18-7-9-19(10-8-18)33-24-16-32-23-14-21(11-12-22(23)25(24)27)31-15-17-5-4-6-20(13-17)29-2/h4-14,16H,3,15H2,1-2H3
• InChIKey: KFHDEYXDVYARNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256791
• PubChem CID: 1805833

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.995924
• LogD (pH = 7.4): 4.995924
• Log P: 4.995924
• Molar Refractivity: 121.8283 cm^3
• Polarizability: 46.76969 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds