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

• ChemBase ID: 59668
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)O)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C21H16O5/c1-11-8-16-19(12(2)14(9-17(22)23)21(24)26-16)20-18(11)15(10-25-20)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23)
• InChIKey: WJQHNEWGCZKROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05673338
• PubChem SID: 162064431
• PubChem CID: 1769448

CALCULATED PROPERTIES

• Acid pKa: 4.5315447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9107811
• LogD (pH = 7.4): 1.1391014
• Log P: 3.9224017
• Molar Refractivity: 95.4726 cm^3
• Polarizability: 38.83057 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds