1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]benzene

• ChemBase ID: 116891
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C\c1cc(c(c(c1)OC)OC)OC)OC)[O-]
• Canonical SMILES: COc1cc(/C=C\c2ccc(c(c2)[N+](=O)[O-])OC)cc(c1OC)OC
• InChI: InChI=1S/C18H19NO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3/b6-5-
• InChIKey: PXLJRDOKORMMCA-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]benzene
• IUPAC Traditional name: 1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]benzene
• Synonyms: 1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)vinyl]benzene

Database IDs

• MDL Number: MFCD09833938
• PubChem SID: 162101882
• PubChem CID: 10617491

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.622386
• LogD (pH = 7.4): 3.622386
• Log P: 3.622386
• Molar Refractivity: 94.6903 cm^3
• Polarizability: 35.469517 Å^3
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.87748

Product Information

• Purity: 95+%