4-methyl-2-oxo-2H-chromen-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 192676
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c2c(oc(=O)c1)ccc(OC(=O)c1cc(c(cc1)OC)OC)c2)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C19H16O6/c1-11-8-18(20)25-15-7-5-13(10-14(11)15)24-19(21)12-4-6-16(22-2)17(9-12)23-3/h4-10H,1-3H3
• InChIKey: WRVKTRAXBYRXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164248586
• PubChem CID: 848795

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.428847
• LogD (pH = 7.4): 3.428847
• Log P: 3.428847
• Molar Refractivity: 90.5599 cm^3
• Polarizability: 34.751358 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds