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

• ChemBase ID: 194589
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)OC)c2)C)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CC(=O)O
• InChI: InChI=1S/C21H16O6/c1-11-14-7-16-17(12-3-5-13(25-2)6-4-12)10-26-18(16)9-19(14)27-21(24)15(11)8-20(22)23/h3-7,9-10H,8H2,1-2H3,(H,22,23)
• InChIKey: YKCRRDVZXWZRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250499
• PubChem CID: 1748177

CALCULATED PROPERTIES

• Acid pKa: 4.398579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1184146
• LogD (pH = 7.4): 0.36221167
• Log P: 3.2513092
• Molar Refractivity: 96.8946 cm^3
• Polarizability: 39.570835 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds