2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide

• ChemBase ID: 187212
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N)CCC3
• Canonical SMILES: NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C15H15NO4/c1-8-12(19-7-13(16)17)6-5-10-9-3-2-4-11(9)15(18)20-14(8)10/h5-6H,2-4,7H2,1H3,(H2,16,17)
• InChIKey: ODRGFBQAZRLMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide
• IUPAC Traditional name: 2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164243122
• PubChem CID: 2888605

CALCULATED PROPERTIES

• Acid pKa: 15.012357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4859383
• LogD (pH = 7.4): 1.4859383
• Log P: 1.4859383
• Molar Refractivity: 72.3977 cm^3
• Polarizability: 27.855436 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds