2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzamide

• ChemBase ID: 213859
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2c(C(=O)N)cccc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C29H26N2O6/c1-29(2)13-12-19-22(37-29)15-23(35-16-24(32)31-21-11-7-6-10-18(21)28(30)34)26-20(14-25(33)36-27(19)26)17-8-4-3-5-9-17/h3-11,14-15H,12-13,16H2,1-2H3,(H2,30,34)(H,31,32)
• InChIKey: SVELPNHVEDZZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzamide
• IUPAC Traditional name: 2-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]benzamide

Database IDs

• PubChem SID: 164269769
• PubChem CID: 4869040

CALCULATED PROPERTIES

• Acid pKa: 11.72267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.49575
• LogD (pH = 7.4): 4.4957304
• Log P: 4.49575
• Molar Refractivity: 148.4356 cm^3
• Polarizability: 52.35886 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds