1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine

C23H20BrN3O7 — CID 126223092

IUPAC1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1
InChIInChI=1S/C23H20BrN3O7/c1-3-32-18-8-5-16(6-9-18)25-14-15-11-19(24)23(22(12-15)33-4-2)34-21-10-7-17(26(28)29)13-20(21)27(30)31/h5-14H,3-4H2,1-2H3/b25-14+
InChIKeyPOPQWUFRWDGVET-AFUMVMLFSA-N
MW530.33 g/mol
LogP6.61
Rot. Bonds10

About 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine

1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 126223092) has the molecular formula C23H20BrN3O7 and a molecular weight of 530.33 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
PubChem CID126223092
Molecular FormulaC23H20BrN3O7
Molecular Weight530.33 g/mol
Exact Mass529.05
IUPAC Name1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1
InChIInChI=1S/C23H20BrN3O7/c1-3-32-18-8-5-16(6-9-18)25-14-15-11-19(24)23(22(12-15)33-4-2)34-21-10-7-17(26(28)29)13-20(21)27(30)31/h5-14H,3-4H2,1-2H3/b25-14+
InChIKeyPOPQWUFRWDGVET-AFUMVMLFSA-N
XLogP6.61
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.33
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
CID 126219437
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126216955
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126217645
1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223316
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
CID 126215705
1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126089119
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
[2-bromo-6-ethoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126074730
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
The IUPAC name of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine (CID 126223092) is 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine.
What is the SMILES notation for 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
The canonical SMILES for 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1.
What is the InChIKey of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
The InChIKey is POPQWUFRWDGVET-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20BrN3O7/c1-3-32-18-8-5-16(6-9-18)25-14-15-11-19(24)23(22(12-15)33-4-2)34-21-10-7-17(26(28)29)13-20(21)27(30)31/h5-14H,3-4H2,1-2H3/b25-14+.
What are the key properties of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine?
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine has a molecular weight of 530.33 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 126223092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).