3-(4,5-dimethoxy-2-nitrophenyl)-1-(morpholin-4-yl)prop-2-en-1-one

• ChemBase ID: 85235
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: [N+](=O)(c1cc(c(cc1/C=C/C(=O)N1CCOCC1)OC)OC)[O-]
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCOCC2)c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C15H18N2O6/c1-21-13-9-11(12(17(19)20)10-14(13)22-2)3-4-15(18)16-5-7-23-8-6-16/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: CDZKSZGLNIFIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethoxy-2-nitrophenyl)-1-(morpholin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4,5-dimethoxy-2-nitrophenyl)-1-(morpholin-4-yl)prop-2-en-1-one
• Synonyms: 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholinoprop-2-en-1-one

Database IDs

• MDL Number: MFCD00169733
• PubChem SID: 162072351
• PubChem CID: 737102

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.182599
• LogD (pH = 7.4): 1.1826365
• Log P: 1.182637
• Molar Refractivity: 84.0011 cm^3
• Polarizability: 31.228886 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true