2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid

• ChemBase ID: 216622
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-12-8-17-21(22-20(12)16(11-29-22)14-6-4-3-5-7-14)13(2)15(23(28)30-17)9-18(25)24-10-19(26)27/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: GELCWMDWEASHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164272532
• PubChem CID: 8016227

CALCULATED PROPERTIES

• Acid pKa: 3.9210706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2317257
• LogD (pH = 7.4): -0.38545913
• Log P: 2.8171184
• Molar Refractivity: 108.2761 cm^3
• Polarizability: 43.713333 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds