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

• ChemBase ID: 197760
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1cc(C(=O)OCC)ccc1)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H23NO6/c1-3-29-23(27)15-6-4-7-16(12-15)25-21(26)13-30-19-10-14(2)11-20-22(19)17-8-5-9-18(17)24(28)31-20/h4,6-7,10-12H,3,5,8-9,13H2,1-2H3,(H,25,26)
• InChIKey: PCAAQCUKPBSRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253670
• PubChem CID: 1751834

CALCULATED PROPERTIES

• Acid pKa: 12.403824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0874677
• LogD (pH = 7.4): 4.0874634
• Log P: 4.0874677
• Molar Refractivity: 115.6267 cm^3
• Polarizability: 43.694427 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds