1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine

C23H21N3O6 — CID 126215705

IUPAC1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc(CC)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O6/c1-3-16-5-8-18(9-6-16)24-15-17-7-11-22(23(13-17)31-4-2)32-21-12-10-19(25(27)28)14-20(21)26(29)30/h5-15H,3-4H2,1-2H3/b24-15+
InChIKeyFXWNLQKACOEWFL-BUVRLJJBSA-N
MW435.44 g/mol
LogP6.01
Rot. Bonds9

About 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine

1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine (PubChem CID 126215705) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
PubChem CID126215705
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc(CC)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O6/c1-3-16-5-8-18(9-6-16)24-15-17-7-11-22(23(13-17)31-4-2)32-21-12-10-19(25(27)28)14-20(21)26(29)30/h5-15H,3-4H2,1-2H3/b24-15+
InChIKeyFXWNLQKACOEWFL-BUVRLJJBSA-N
XLogP6.01
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 56.01
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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205917
N-(2,4-dimethylphenyl)-1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methanimine
CID 126207770
N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126216857
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4183153
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
CID 126219437
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126219225
N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657887
1-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126216100

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine?
The IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine (CID 126215705) is 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine.
What is the SMILES notation for 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine?
The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine is CCOc1cc(/C=N/c2ccc(CC)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine?
The InChIKey is FXWNLQKACOEWFL-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-3-16-5-8-18(9-6-16)24-15-17-7-11-22(23(13-17)31-4-2)32-21-12-10-19(25(27)28)14-20(21)26(29)30/h5-15H,3-4H2,1-2H3/b24-15+.
What are the key properties of 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine?
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine has a molecular weight of 435.44 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine is sourced from PubChem (CID 126215705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).