7,8-dimethoxy-2-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 223227
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c(=O)n(ncc2ccc(c1OC)OC)C/C=C/c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-23-16-11-10-15-13-20-21(19(22)17(15)18(16)24-2)12-6-9-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3/b9-6+
• InChIKey: MKIFWNWTFZURCQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2-[(2E)-3-phenylprop-2-en-1-yl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 7,8-dimethoxy-2-[(2E)-3-phenylprop-2-en-1-yl]phthalazin-1-one

Database IDs

• PubChem SID: 164279137
• PubChem CID: 49652072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2326112
• LogD (pH = 7.4): 3.2326112
• Log P: 3.2326112
• Molar Refractivity: 94.9318 cm^3
• Polarizability: 34.975273 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds