2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 205353
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6/c1-5-20(25(29)30)27-21(28)12-18-13(2)17-11-19-22(16-9-7-6-8-10-16)15(4)32-24(19)14(3)23(17)33-26(18)31/h6-11,20H,5,12H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: CETZAPMPQVUURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164261263
• PubChem CID: 3384719

CALCULATED PROPERTIES

• Acid pKa: 3.4204857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.039992
• LogD (pH = 7.4): 0.71032
• Log P: 4.1079664
• Molar Refractivity: 122.4437 cm^3
• Polarizability: 49.158413 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds