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

• ChemBase ID: 205897
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCCC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-14-17-11-19-21(31-15(2)24(19)16-7-4-3-5-8-16)13-20(17)32-25(30)18(14)12-22(27)26-10-6-9-23(28)29/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: NYZGRPCALVIKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261807
• PubChem CID: 1775287

CALCULATED PROPERTIES

• Acid pKa: 3.8144312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3406717
• LogD (pH = 7.4): -0.22676438
• Log P: 3.0289323
• Molar Refractivity: 117.839 cm^3
• Polarizability: 47.393234 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