4-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 206821
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCCC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-14-18-12-20-23(17-8-5-4-6-9-17)16(3)32-25(20)15(2)24(18)33-26(31)19(14)13-21(28)27-11-7-10-22(29)30/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: TZLSQGJULIQFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164262731
• PubChem CID: 1777296

CALCULATED PROPERTIES

• Acid pKa: 3.8166764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.856261
• LogD (pH = 7.4): 0.287708
• Log P: 3.5423539
• Molar Refractivity: 122.8802 cm^3
• Polarizability: 49.158413 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