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

• ChemBase ID: 194866
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H18O5/c1-13-18-10-20-21(17-8-7-15-5-3-4-6-16(15)9-17)12-29-23(20)14(2)24(18)30-25(28)19(13)11-22(26)27/h3-10,12H,11H2,1-2H3,(H,26,27)
• InChIKey: WJRAFHKGZBEEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250776
• PubChem CID: 3694529

CALCULATED PROPERTIES

• Acid pKa: 4.500264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8720064
• LogD (pH = 7.4): 2.1031108
• Log P: 4.9118786
• Molar Refractivity: 111.9228 cm^3
• Polarizability: 46.38458 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