3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 228245
• Molecular Formular: C21H17NO4
• Molecular Mass: 347.36398
• Monoisotopic Mass: 347.11575803
• SMILES: C\1(=C\c2c(=O)[nH]c3c(c2)cccc3)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C\c1cc3ccccc3[nH]c1=O)/C2=O
• InChI: InChI=1S/C21H17NO4/c1-25-18-10-13-8-14(20(23)16(13)11-19(18)26-2)9-15-7-12-5-3-4-6-17(12)22-21(15)24/h3-7,9-11H,8H2,1-2H3,(H,22,24)/b14-9+
• InChIKey: XTXIVYLAMMDBNF-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2E)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}-1H-quinolin-2-one

Database IDs

• PubChem SID: 164284155
• PubChem CID: 71755359

CALCULATED PROPERTIES

• Acid pKa: 13.424827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9989855
• LogD (pH = 7.4): 2.9989853
• Log P: 2.9989858
• Molar Refractivity: 101.3356 cm^3
• Polarizability: 37.225338 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds