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

• ChemBase ID: 196555
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H25NO5/c1-15-12-20(23-18-4-3-5-19(18)24(27)30-21(23)13-15)29-14-22(26)25-11-10-16-6-8-17(28-2)9-7-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,25,26)
• InChIKey: VVOZXAWZHAHKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252465
• PubChem CID: 1801148

CALCULATED PROPERTIES

• Acid pKa: 14.8266325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5650773
• LogD (pH = 7.4): 3.5650773
• Log P: 3.5650773
• Molar Refractivity: 113.1252 cm^3
• Polarizability: 43.62489 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds