3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 192077
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)c1cc(c(cc1)OC)OC)CC(O)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)CC(O)C
• InChI: InChI=1S/C22H22O7/c1-12(23)9-17-13(2)16-7-6-15(11-19(16)29-22(17)25)28-21(24)14-5-8-18(26-3)20(10-14)27-4/h5-8,10-12,23H,9H2,1-4H3
• InChIKey: GJFJBPDZCRVFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(2-hydroxypropyl)-4-methyl-2-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164247987
• PubChem CID: 3732820

CALCULATED PROPERTIES

• Acid pKa: 15.581659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2488627
• LogD (pH = 7.4): 3.2488627
• Log P: 3.2488627
• Molar Refractivity: 105.8655 cm^3
• Polarizability: 40.90388 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds