3-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 205624
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-13-17-11-19-22(16-7-5-4-6-8-16)15(3)31-24(19)14(2)23(17)32-25(30)18(13)12-20(27)26-10-9-21(28)29/h4-8,11H,9-10,12H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: ROXBIQHHZVTUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164261534
• PubChem CID: 1774373

CALCULATED PROPERTIES

• Acid pKa: 3.72887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4827772
• LogD (pH = 7.4): -0.03991881
• Log P: 3.2536926
• Molar Refractivity: 118.1252 cm^3
• Polarizability: 47.31618 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