3-[5,9-dimethyl-3-(naphthalen-2-yl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase ID: 193293
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H20O5/c1-14-19(9-10-23(27)28)26(29)31-25-15(2)24-21(12-20(14)25)22(13-30-24)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13H,9-10H2,1-2H3,(H,27,28)
• InChIKey: HEYYOPXUTIPZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5,9-dimethyl-3-(naphthalen-2-yl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[5,9-dimethyl-3-(naphthalen-2-yl)-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid

Database IDs

• PubChem SID: 164249203
• PubChem CID: 1792978

CALCULATED PROPERTIES

• Acid pKa: 4.644582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4452324
• LogD (pH = 7.4): 2.667802
• Log P: 5.356447
• Molar Refractivity: 116.5238 cm^3
• Polarizability: 48.231155 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds