4-methyl-2-oxo-2H-chromen-7-yl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 183762
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H16O7/c1-12-7-20(23)28-18-9-14(3-5-16(12)18)26-11-22(25)27-15-4-6-17-13(2)8-21(24)29-19(17)10-15/h3-10H,11H2,1-2H3
• InChIKey: XTUVPTJAHJPWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-[(4-methyl-2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164239672
• PubChem CID: 1042565

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3164272
• LogD (pH = 7.4): 3.3164272
• Log P: 3.3164272
• Molar Refractivity: 102.6977 cm^3
• Polarizability: 39.48719 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds