2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 211652
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC1OCCC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C23H23NO6/c1-27-16-6-4-15(5-7-16)20-12-23(26)30-21-11-17(8-9-19(20)21)29-14-22(25)24-13-18-3-2-10-28-18/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,24,25)
• InChIKey: JJXGCKNTACJKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164267562
• PubChem CID: 4838822

CALCULATED PROPERTIES

• Acid pKa: 14.434352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2145214
• LogD (pH = 7.4): 2.2145214
• Log P: 2.2145214
• Molar Refractivity: 119.0859 cm^3
• Polarizability: 42.560978 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds