N-[(2-methoxyphenyl)methyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase ID: 198176
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H23NO5/c1-14-10-19(22-16-7-5-8-17(16)23(26)29-20(22)11-14)28-13-21(25)24-12-15-6-3-4-9-18(15)27-2/h3-4,6,9-11H,5,7-8,12-13H2,1-2H3,(H,24,25)
• InChIKey: WBOKRLJXXQGGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

Database IDs

• PubChem SID: 164254086
• PubChem CID: 1752616

CALCULATED PROPERTIES

• Acid pKa: 13.736344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2764163
• LogD (pH = 7.4): 3.276416
• Log P: 3.2764163
• Molar Refractivity: 108.3702 cm^3
• Polarizability: 41.78412 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds