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

• ChemBase ID: 204602
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H25NO6/c1-14-16-10-18-19(26(2,3)4)13-32-20(18)12-21(16)33-25(31)17(14)11-22(28)27-23(24(29)30)15-8-6-5-7-9-15/h5-10,12-13,23H,11H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: BBHXBAHJRCLCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260512
• PubChem CID: 3533616

CALCULATED PROPERTIES

• Acid pKa: 3.3699667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0216918
• LogD (pH = 7.4): 0.7276409
• Log P: 4.1379576
• Molar Refractivity: 121.1225 cm^3
• Polarizability: 47.87891 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds