3-ethoxy-4-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]benzaldehyde

• ChemBase ID: 231685
• Molecular Formular: C18H17NO7
• Molecular Mass: 359.33008
• Monoisotopic Mass: 359.10050189
• SMILES: [N+](=O)(c1cc2c(c(c1)COc1c(cc(C=O)cc1)OCC)OCOC2)[O-]
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cc(cc2c1OCOC2)[N+](=O)[O-]
• InChI: InChI=1S/C18H17NO7/c1-2-24-17-5-12(8-20)3-4-16(17)25-10-14-7-15(19(21)22)6-13-9-23-11-26-18(13)14/h3-8H,2,9-11H2,1H3
• InChIKey: VWTYAALCHFGISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]benzaldehyde
• Synonyms: 3-Ethoxy-4-(6-nitro-4H-benzo[1,3]dioxin-8-ylmethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD03988006
• PubChem SID: 164287595
• PubChem CID: 2432669

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0483522
• LogD (pH = 7.4): 3.0483522
• Log P: 3.0483522
• Molar Refractivity: 93.1251 cm^3
• Polarizability: 34.959503 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%