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

• ChemBase ID: 201994
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-3-4-10-21(25(29)30)27-24(28)12-18-15(2)17-11-19-20(16-8-6-5-7-9-16)14-32-22(19)13-23(17)33-26(18)31/h5-9,11,13-14,21H,3-4,10,12H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: KBXPVYWTYXFJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257904
• PubChem CID: 3825762

CALCULATED PROPERTIES

• Acid pKa: 3.5494337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3400173
• LogD (pH = 7.4): 0.924096
• Log P: 4.284121
• Molar Refractivity: 121.4548 cm^3
• Polarizability: 49.315407 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds