methyl 2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)acetate

• ChemBase ID: 224892
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C20H23NO6/c1-12(2)11-26-14-5-6-15-13(3)16(20(24)27-17(15)9-14)7-8-18(22)21-10-19(23)25-4/h5-6,9H,1,7-8,10-11H2,2-4H3,(H,21,22)
• InChIKey: SUMKKKDTGJFBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)acetate
• IUPAC Traditional name: methyl 2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)acetate

Database IDs

• PubChem SID: 164280802
• PubChem CID: 52905425

CALCULATED PROPERTIES

• Acid pKa: 12.053169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9047507
• LogD (pH = 7.4): 1.9047424
• Log P: 1.904751
• Molar Refractivity: 98.5356 cm^3
• Polarizability: 38.40049 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds