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

• ChemBase ID: 194942
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(OC)cccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1OC
• InChI: InChI=1S/C21H20O6/c1-13-16-9-8-15(26-12-14-6-4-5-7-18(14)24-2)10-19(16)27-21(23)17(13)11-20(22)25-3/h4-10H,11-12H2,1-3H3
• InChIKey: RMCALFAXPKTWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250852
• PubChem CID: 1307291

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1576562
• LogD (pH = 7.4): 3.1576562
• Log P: 3.1576562
• Molar Refractivity: 98.7622 cm^3
• Polarizability: 38.46751 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