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

• ChemBase ID: 204174
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6/c1-4-8-20(25(29)30)27-23(28)12-18-14(2)17-11-19-22(13-21(17)33-26(18)31)32-15(3)24(19)16-9-6-5-7-10-16/h5-7,9-11,13,20H,4,8,12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: QPQODSBJPMOIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260084
• PubChem CID: 3352299

CALCULATED PROPERTIES

• Acid pKa: 3.4826698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.030782
• LogD (pH = 7.4): 0.6586243
• Log P: 4.0391135
• Molar Refractivity: 122.0035 cm^3
• Polarizability: 49.23561 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