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

• ChemBase ID: 205002
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCCC(=O)O)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCCCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-15(25-10-16(21)20-9-3-6-17(22)23)8-7-13-12-4-2-5-14(12)19(24)26-18(11)13/h7-8H,2-6,9-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: PLHRIGXRIVDEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260912
• PubChem CID: 1771599

CALCULATED PROPERTIES

• Acid pKa: 3.821446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.031786557
• LogD (pH = 7.4): -1.5391308
• Log P: 1.7132716
• Molar Refractivity: 92.8334 cm^3
• Polarizability: 35.782345 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds