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

• ChemBase ID: 193011
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc3c(cc1)cccc3)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H18O5/c1-14-18(8-9-24(26)27)25(28)30-23-12-22-20(11-19(14)23)21(13-29-22)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10-13H,8-9H2,1H3,(H,26,27)
• InChIKey: LTQIRAVJFBRGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248921
• PubChem CID: 1792488

CALCULATED PROPERTIES

• Acid pKa: 4.543158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.841846
• LogD (pH = 7.4): 2.069265
• Log P: 4.8430257
• Molar Refractivity: 111.4826 cm^3
• Polarizability: 46.464584 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds