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

• ChemBase ID: 195122
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2C)oc(=O)c(c1C)CC(=O)O
• InChI: InChI=1S/C22H18O6/c1-11-15-8-17-18(13-5-4-6-14(7-13)26-3)10-27-20(17)12(2)21(15)28-22(25)16(11)9-19(23)24/h4-8,10H,9H2,1-3H3,(H,23,24)
• InChIKey: BBJAQOIEFXBQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251032
• PubChem CID: 1798754

CALCULATED PROPERTIES

• Acid pKa: 4.5008025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7253463
• LogD (pH = 7.4): 0.95639825
• Log P: 3.7647305
• Molar Refractivity: 101.9358 cm^3
• Polarizability: 41.339275 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