3-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase ID: 205891
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C22H18O5/c1-12-3-5-14(6-4-12)18-11-26-19-10-20-16(9-17(18)19)13(2)15(22(25)27-20)7-8-21(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
• InChIKey: IVPSOCGTIIFJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid

Database IDs

• PubChem SID: 164261801
• PubChem CID: 1775261

CALCULATED PROPERTIES

• Acid pKa: 4.544741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3672118
• LogD (pH = 7.4): 1.5945134
• Log P: 4.3669705
• Molar Refractivity: 100.0736 cm^3
• Polarizability: 40.67193 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