3-[({2-[(2-acetyl-3-oxobut-1-en-1-yl)amino]phenyl}amino)methylidene]pentane-2,4-dione

• ChemBase ID: 226242
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C(=CNc1c(NC=C(C(=O)C)C(=O)C)cccc1)(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(=CNc1ccccc1NC=C(C(=O)C)C(=O)C)C(=O)C
• InChI: InChI=1S/C18H20N2O4/c1-11(21)15(12(2)22)9-19-17-7-5-6-8-18(17)20-10-16(13(3)23)14(4)24/h5-10,19-20H,1-4H3
• InChIKey: MEDBNRHGDZZBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[(2-acetyl-3-oxobut-1-en-1-yl)amino]phenyl}amino)methylidene]pentane-2,4-dione
• IUPAC Traditional name: 3-[({2-[(2-acetyl-3-oxobut-1-en-1-yl)amino]phenyl}amino)methylidene]pentane-2,4-dione

Database IDs

• PubChem SID: 164282152
• PubChem CID: 15805109

CALCULATED PROPERTIES

• Acid pKa: 14.096161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2734159
• LogD (pH = 7.4): 1.2734158
• Log P: 1.2734159
• Molar Refractivity: 94.8142 cm^3
• Polarizability: 34.522278 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds