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

C22H17BrClN3O6 — CID 126217645

IUPAC1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
SMILESCCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H17BrClN3O6/c1-3-32-21-10-14(12-25-18-6-4-5-17(24)13(18)2)9-16(23)22(21)33-20-8-7-15(26(28)29)11-19(20)27(30)31/h4-12H,3H2,1-2H3/b25-12+
InChIKeyJEEWFMASJYBZBJ-BRJLIKDPSA-N
MW534.75 g/mol
LogP7.17
Rot. Bonds8

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

1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine (PubChem CID 126217645) has the molecular formula C22H17BrClN3O6 and a molecular weight of 534.75 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
PubChem CID126217645
Molecular FormulaC22H17BrClN3O6
Molecular Weight534.75 g/mol
Exact Mass533.00
IUPAC Name1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
SMILESCCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H17BrClN3O6/c1-3-32-21-10-14(12-25-18-6-4-5-17(24)13(18)2)9-16(23)22(21)33-20-8-7-15(26(28)29)11-19(20)27(30)31/h4-12H,3H2,1-2H3/b25-12+
InChIKeyJEEWFMASJYBZBJ-BRJLIKDPSA-N
XLogP7.17
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 57.17
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
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126220358
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873
1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-2-methylphenyl)methanimine
CID 126222669
N-(3-chloro-2-methylphenyl)-1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126208858
1-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126218866
1-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221910
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
1-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]-N-(4-methoxyphenyl)methanimine
CID 126219437
N-(3-chloro-2-methylphenyl)-1-(3-ethoxy-5-iodo-4-propoxyphenyl)methanimine
CID 126225878
1-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126218076
N-(2,4-dimethylphenyl)-1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methanimine
CID 126207770

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine?
The IUPAC name of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine (CID 126217645) is 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine.
What is the SMILES notation for 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine?
The canonical SMILES for 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine is CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine?
The InChIKey is JEEWFMASJYBZBJ-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17BrClN3O6/c1-3-32-21-10-14(12-25-18-6-4-5-17(24)13(18)2)9-16(23)22(21)33-20-8-7-15(26(28)29)11-19(20)27(30)31/h4-12H,3H2,1-2H3/b25-12+.
What are the key properties of 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine?
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine has a molecular weight of 534.75 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(3-chloro-2-methylphenyl)methanimine is sourced from PubChem (CID 126217645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).