3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate

• ChemBase ID: 223980
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)C(C)C)c2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)C(C)C
• InChI: InChI=1S/C22H22O6/c1-12(2)21(23)27-15-7-9-17-16(11-15)13(3)20(22(24)28-17)14-6-8-18(25-4)19(10-14)26-5/h6-12H,1-5H3
• InChIKey: LBZSKXDZGMITHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164279890
• PubChem CID: 7198809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2862825
• LogD (pH = 7.4): 4.2862825
• Log P: 4.2862825
• Molar Refractivity: 103.5429 cm^3
• Polarizability: 40.351273 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds