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

• ChemBase ID: 228133
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C\1(=C/c2cc(OCC(=O)N)c(cc2)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)N)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H21NO6/c1-25-16-5-4-12(7-19(16)28-11-20(22)23)6-14-8-13-9-17(26-2)18(27-3)10-15(13)21(14)24/h4-7,9-10H,8,11H2,1-3H3,(H2,22,23)/b14-6-
• InChIKey: OLJBLSPXSDTUBH-NSIKDUERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284043
• PubChem CID: 71755251

CALCULATED PROPERTIES

• Acid pKa: 15.10532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9313582
• LogD (pH = 7.4): 1.9313582
• Log P: 1.9313582
• Molar Refractivity: 103.6317 cm^3
• Polarizability: 39.58804 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds