2-(4-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-2-methoxyphenoxy)acetic acid

• ChemBase ID: 227622
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: C\1(=C/c2cc(c(OCC(=O)O)cc2)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H20O7/c1-25-17-7-12(4-5-16(17)28-11-20(22)23)6-14-8-13-9-18(26-2)19(27-3)10-15(13)21(14)24/h4-7,9-10H,8,11H2,1-3H3,(H,22,23)/b14-6-
• InChIKey: XMPQPLOKYPSCTI-NSIKDUERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-{[(2Z)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-2-methoxyphenoxyacetic acid

Database IDs

• PubChem SID: 164283532
• PubChem CID: 71754744

CALCULATED PROPERTIES

• Acid pKa: 3.3616223
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6140754
• LogD (pH = 7.4): -0.6739995
• Log P: 2.7383008
• Molar Refractivity: 101.8095 cm^3
• Polarizability: 38.910946 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds