1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine

C21H17N3O6 — CID 126215266

IUPAC1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O6/c1-2-29-18-10-7-16(8-11-18)22-14-15-5-3-4-6-20(15)30-21-12-9-17(23(25)26)13-19(21)24(27)28/h3-14H,2H2,1H3/b22-14+
InChIKeyFLULWFDAQWVZKU-HYARGMPZSA-N
MW407.38 g/mol
LogP5.44
Rot. Bonds8

About 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine

1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 126215266) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
PubChem CID126215266
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O6/c1-2-29-18-10-7-16(8-11-18)22-14-15-5-3-4-6-20(15)30-21-12-9-17(23(25)26)13-19(21)24(27)28/h3-14H,2H2,1H3/b22-14+
InChIKeyFLULWFDAQWVZKU-HYARGMPZSA-N
XLogP5.44
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126216955
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline
CID 126124431
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
CID 126215705
1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
CID 126219437
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine?
The IUPAC name of 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine (CID 126215266) is 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine.
What is the SMILES notation for 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine?
The canonical SMILES for 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine?
The InChIKey is FLULWFDAQWVZKU-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-2-29-18-10-7-16(8-11-18)22-14-15-5-3-4-6-20(15)30-21-12-9-17(23(25)26)13-19(21)24(27)28/h3-14H,2H2,1H3/b22-14+.
What are the key properties of 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine?
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine has a molecular weight of 407.38 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 126215266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).