2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase ID: 119699
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C20H14O5/c1-11-13-7-15-16(12-5-3-2-4-6-12)10-24-17(15)9-18(13)25-20(23)14(11)8-19(21)22/h2-7,9-10H,8H2,1H3,(H,21,22)
• InChIKey: IQWQGQREZKOSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107742
• PubChem CID: 906840

CALCULATED PROPERTIES

• Acid pKa: 4.4202347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.296037
• LogD (pH = 7.4): 0.5366589
• Log P: 3.4089804
• Molar Refractivity: 90.4314 cm^3
• Polarizability: 37.063133 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds