2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid

• ChemBase ID: 208413
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO6/c1-4-5-21(25(29)30)27-24(28)11-18-15(3)17-10-19-20(16-8-6-14(2)7-9-16)13-32-22(19)12-23(17)33-26(18)31/h6-10,12-13,21H,4-5,11H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: XEQYOOOSWKQAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164264323
• PubChem CID: 4834342

CALCULATED PROPERTIES

• Acid pKa: 3.4792478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.341355
• LogD (pH = 7.4): 0.9714936
• Log P: 4.352974
• Molar Refractivity: 121.895 cm^3
• Polarizability: 49.236362 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