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

• ChemBase ID: 195658
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H25NO6/c1-14-9-20(23-16-5-4-6-17(16)24(27)31-21(23)10-14)30-13-22(26)25-12-15-7-8-18(28-2)19(11-15)29-3/h7-11H,4-6,12-13H2,1-3H3,(H,25,26)
• InChIKey: JBJFQZAQCWAFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251568
• PubChem CID: 1799087

CALCULATED PROPERTIES

• Acid pKa: 13.795437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1187449
• LogD (pH = 7.4): 3.1187449
• Log P: 3.1187449
• Molar Refractivity: 114.8334 cm^3
• Polarizability: 44.31597 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