methyl 2-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 194151
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)OC
• InChI: InChI=1S/C22H22O6/c1-13-17-8-9-19(27-12-15-6-5-7-16(10-15)25-3)14(2)21(17)28-22(24)18(13)11-20(23)26-4/h5-10H,11-12H2,1-4H3
• InChIKey: YBLLBLRSGIHCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164250061
• PubChem CID: 1332807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6710777
• LogD (pH = 7.4): 3.6710777
• Log P: 3.6710777
• Molar Refractivity: 103.8034 cm^3
• Polarizability: 40.231018 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds