(3E)-3-[(2E)-1-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 191172
• Molecular Formular: C19H15NO4
• Molecular Mass: 321.3267
• Monoisotopic Mass: 321.10010797
• SMILES: C\1(=C(/C=C/c2ccc(cc2)OC)\O)/C(=O)Nc2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=C/1\C(=O)Nc2c(C1=O)cccc2)/O
• InChI: InChI=1S/C19H15NO4/c1-24-13-9-6-12(7-10-13)8-11-16(21)17-18(22)14-4-2-3-5-15(14)20-19(17)23/h2-11,21H,1H3,(H,20,23)/b11-8+,17-16+
• InChIKey: BRTGXKGCVACIMY-USZUYCLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(2E)-1-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: (3E)-3-[(2E)-1-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-1H-quinoline-2,4-dione

Database IDs

• PubChem SID: 164247082
• PubChem CID: 54682378

CALCULATED PROPERTIES

• Acid pKa: 7.5050654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2830522
• LogD (pH = 7.4): 3.0356216
• Log P: 3.287322
• Molar Refractivity: 93.8447 cm^3
• Polarizability: 34.216255 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds