1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine

C22H15F3IN3O6 — CID 126089119

IUPAC1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15F3IN3O6/c1-2-34-20-10-13(12-27-15-4-6-16(7-5-15)28(30)31)9-17(26)21(20)35-19-8-3-14(22(23,24)25)11-18(19)29(32)33/h3-12H,2H2,1H3/b27-12+
InChIKeyRAWIPMLVICBRCI-KKMKTNMSSA-N
MW601.28 g/mol
LogP7.07
Rot. Bonds8

About 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine

1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine (PubChem CID 126089119) has the molecular formula C22H15F3IN3O6 and a molecular weight of 601.28 g/mol. Its IUPAC name is 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
PubChem CID126089119
Molecular FormulaC22H15F3IN3O6
Molecular Weight601.28 g/mol
Exact Mass601.00
IUPAC Name1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15F3IN3O6/c1-2-34-20-10-13(12-27-15-4-6-16(7-5-15)28(30)31)9-17(26)21(20)35-19-8-3-14(22(23,24)25)11-18(19)29(32)33/h3-12H,2H2,1H3/b27-12+
InChIKeyRAWIPMLVICBRCI-KKMKTNMSSA-N
XLogP7.07
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.28
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126221189
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126216955
1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206827
1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223316
1-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223092
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126084356
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126085652
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126095815
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072954
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126206396
N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126216857

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine (CID 126089119) is 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine is CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine?
The InChIKey is RAWIPMLVICBRCI-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H15F3IN3O6/c1-2-34-20-10-13(12-27-15-4-6-16(7-5-15)28(30)31)9-17(26)21(20)35-19-8-3-14(22(23,24)25)11-18(19)29(32)33/h3-12H,2H2,1H3/b27-12+.
What are the key properties of 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine?
1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine has a molecular weight of 601.28 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 126089119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).