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

• ChemBase ID: 205882
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)c2)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6/c1-4-20(25(29)30)27-23(28)11-10-17-14(2)18-12-19-22(13-21(18)33-26(17)31)32-15(3)24(19)16-8-6-5-7-9-16/h5-9,12-13,20H,4,10-11H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: ZGGJDTHFRBNHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261792
• PubChem CID: 3725823

CALCULATED PROPERTIES

• Acid pKa: 3.4368029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9867296
• LogD (pH = 7.4): 0.6457869
• Log P: 4.0391135
• Molar Refractivity: 122.0035 cm^3
• Polarizability: 49.235664 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds