4-hydroxy-3-[(2E)-3-(4-hydroxy-3-nitrophenyl)prop-2-enoyl]-6-methyl-2H-pyran-2-one

• ChemBase ID: 181154
• Molecular Formular: C15H11NO7
• Molecular Mass: 317.25034
• Monoisotopic Mass: 317.0535517
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc([N+](=O)[O-])c(cc1)O
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C15H11NO7/c1-8-6-13(19)14(15(20)23-8)12(18)5-3-9-2-4-11(17)10(7-9)16(21)22/h2-7,17,19H,1H3/b5-3+
• InChIKey: QYYBACCETRXSEX-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(2E)-3-(4-hydroxy-3-nitrophenyl)prop-2-enoyl]-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(2E)-3-(4-hydroxy-3-nitrophenyl)prop-2-enoyl]-6-methylpyran-2-one

Database IDs

• PubChem SID: 164237064
• PubChem CID: 54680092

CALCULATED PROPERTIES

• Acid pKa: 5.616329
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1845586
• LogD (pH = 7.4): -0.39601633
• Log P: 2.461801
• Molar Refractivity: 83.1541 cm^3
• Polarizability: 29.584663 Å^3
• Polar Surface Area: 129.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds