3-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

• ChemBase ID: 179141
• Molecular Formular: C15H13NO6
• Molecular Mass: 303.26682
• Monoisotopic Mass: 303.07428714
• SMILES: c1c(cc(c(c1O)C(=O)CCc1ccc(cc1)[N+](=O)[O-])O)O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO6/c17-11-7-13(19)15(14(20)8-11)12(18)6-3-9-1-4-10(5-2-9)16(21)22/h1-2,4-5,7-8,17,19-20H,3,6H2
• InChIKey: VCSSZOJJYHKTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
• IUPAC Traditional name: 3-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
• Synonyms: 3-(4-Nitrophenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone; 2',4',6'-Trihydroxy-4-nitrodihydrochalcone

Database IDs

• CAS Number: 82628-82-8
• PubChem SID: 164235051
• PubChem CID: 3700993

CALCULATED PROPERTIES

• Acid pKa: 8.013376
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.1377697
• LogD (pH = 7.4): 4.0451264
• Log P: 4.13909
• Molar Refractivity: 79.0511 cm^3
• Polarizability: 29.259823 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 274-276°C

Safety Information

• Storage Warning: Store in freezer