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

• ChemBase ID: 215463
• Molecular Formular: C18H13NO3
• Molecular Mass: 291.30072
• Monoisotopic Mass: 291.08954328
• SMILES: C\1(=C(/C=C/c2ccccc2)\O)/C(=O)Nc2c(C1=O)cccc2
• Canonical SMILES: O/C(=C\1/C(=O)Nc2c(C1=O)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C18H13NO3/c20-15(11-10-12-6-2-1-3-7-12)16-17(21)13-8-4-5-9-14(13)19-18(16)22/h1-11,20H,(H,19,22)/b11-10+,16-15+
• InChIKey: GWOSTQCLENATJE-QLJIQFCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271373
• PubChem CID: 54678428

CALCULATED PROPERTIES

• Acid pKa: 7.635664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4418285
• LogD (pH = 7.4): 3.2459705
• Log P: 3.4449933
• Molar Refractivity: 87.3815 cm^3
• Polarizability: 31.698395 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds