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

• ChemBase ID: 198428
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-30-20(18)12-21(16)31-24(29)17(14)11-22(26)25-9-5-8-23(27)28/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3,(H,25,26)(H,27,28)
• InChIKey: GHYZWSXMTYEYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254338
• PubChem CID: 1802345

CALCULATED PROPERTIES

• Acid pKa: 3.8144512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1411299
• LogD (pH = 7.4): -0.4263163
• Log P: 2.829371
• Molar Refractivity: 112.6893 cm^3
• Polarizability: 45.6307 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