1-[2-(methoxymethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 83806
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: [N+](=O)(c1ccc(cc1)/C=C/C(=O)c1ccccc1OCOC)[O-]
• Canonical SMILES: COCOc1ccccc1C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H15NO5/c1-22-12-23-17-5-3-2-4-15(17)16(19)11-8-13-6-9-14(10-7-13)18(20)21/h2-11H,12H2,1H3
• InChIKey: FOUPFKLYHILZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methoxymethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-[2-(methoxymethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
• Synonyms: 1-[2-(methoxymethoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00180074
• PubChem SID: 162070923
• PubChem CID: 5709331

CALCULATED PROPERTIES

• Acid pKa: 15.904083
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7357635
• LogD (pH = 7.4): 3.7357635
• Log P: 3.7357635
• Molar Refractivity: 86.5179 cm^3
• Polarizability: 32.255054 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true