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

• ChemBase ID: 199297
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-16-18-12-20-21(17-8-4-2-5-9-17)15-32-22(20)14-23(18)33-26(31)19(16)13-24(28)27-11-7-3-6-10-25(29)30/h2,4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1H3,(H,27,28)(H,29,30)
• InChIKey: ZGHHRATWMKESAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255207
• PubChem CID: 1754889

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7079053
• LogD (pH = 7.4): 0.9361345
• Log P: 3.7185085
• Molar Refractivity: 121.8913 cm^3
• Polarizability: 49.315407 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds