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

• ChemBase ID: 218178
• Molecular Formular: C29H31N3O7
• Molecular Mass: 533.57234
• Monoisotopic Mass: 533.21620035
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCC(=O)NCC(=O)NC2CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCC(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C29H31N3O7/c1-29(2)11-10-19-21(39-29)13-22(27-20(12-26(36)38-28(19)27)17-6-4-3-5-7-17)37-16-25(35)31-14-23(33)30-15-24(34)32-18-8-9-18/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)
• InChIKey: CWOYAXKUHHOVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274088
• PubChem CID: 16408156

CALCULATED PROPERTIES

• Acid pKa: 11.706604
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.232539
• LogD (pH = 7.4): 1.2325203
• Log P: 1.2325393
• Molar Refractivity: 150.617 cm^3
• Polarizability: 54.56988 Å^3
• Polar Surface Area: 132.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds