1,2-bis(benzyloxy)-4-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 248515
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: [N+](=O)(/C(=C/c1cc(c(OCc2ccccc2)cc1)OCc1ccccc1)/C)[O-]
• Canonical SMILES: C/C(=C\c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)/[N+](=O)[O-]
• InChI: InChI=1S/C23H21NO4/c1-18(24(25)26)14-21-12-13-22(27-16-19-8-4-2-5-9-19)23(15-21)28-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
• InChIKey: PEDOADQHWFZFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(benzyloxy)-4-(2-nitroprop-1-en-1-yl)benzene
• IUPAC Traditional name: 1,2-bis(benzyloxy)-4-(2-nitroprop-1-en-1-yl)benzene
• Synonyms: 1,2-bis(benzyloxy)-4-(2-nitroprop-1-en-1-yl)benzene

Database IDs

• MDL Number: MFCD02258810
• PubChem SID: 164304425
• PubChem CID: 24721173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.333291
• LogD (pH = 7.4): 5.333291
• Log P: 5.333291
• Molar Refractivity: 110.019 cm^3
• Polarizability: 41.800613 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.722

Product Information

• Purity: 95%