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

• ChemBase ID: 207656
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H23NO6/c1-4-19(24(28)29)26-22(27)11-17-13(2)16-10-18-21(12-20(16)32-25(17)30)31-14(3)23(18)15-8-6-5-7-9-15/h5-10,12,19H,4,11H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: SCJTWJSBMCKFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263566
• PubChem CID: 3843236

CALCULATED PROPERTIES

• Acid pKa: 3.4060922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5127952
• LogD (pH = 7.4): 0.19317672
• Log P: 3.5945451
• Molar Refractivity: 117.4025 cm^3
• Polarizability: 47.393234 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