N-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethylidene)hydroxylamine

• ChemBase ID: 190519
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c12C(C/C(=N\O)/c3ccccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(/c1ccccc1)\CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H22N2O4/c1-22-9-8-14-10-17-19(26-12-25-17)20(24-2)18(14)16(22)11-15(21-23)13-6-4-3-5-7-13/h3-7,10,16,23H,8-9,11-12H2,1-2H3
• InChIKey: FBWKJYJCSSZORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethylidene)hydroxylamine
• IUPAC Traditional name: N-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethylidene)hydroxylamine

Database IDs

• PubChem SID: 164246429
• PubChem CID: 3478983

CALCULATED PROPERTIES

• Acid pKa: 7.2411995
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76327777
• LogD (pH = 7.4): 2.2387834
• Log P: 2.3010652
• Molar Refractivity: 98.2334 cm^3
• Polarizability: 38.07816 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds