2-{4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]phenoxy}acetamide

• ChemBase ID: 227679
• Molecular Formular: C27H21NO8
• Molecular Mass: 487.45754
• Monoisotopic Mass: 487.12671664
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(OCC(=O)N)cc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C27H21NO8/c1-33-16-6-2-15(3-7-16)19-12-35-27-24-18(14-4-8-17(9-5-14)34-13-22(28)30)10-23(31)36-21(24)11-20(29)25(27)26(19)32/h2-9,11-12,18,29H,10,13H2,1H3,(H2,28,30)
• InChIKey: CPQJBHWAAIAKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9H,10H-pyrano[2,3-h]chromen-10-yl]phenoxy}acetamide

Database IDs

• PubChem SID: 164283589
• PubChem CID: 71754802

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.3722534
• LogD (pH = 7.4): 3.2876644
• Log P: 3.373448
• Molar Refractivity: 127.5952 cm^3
• Polarizability: 49.14004 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds