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

C23H18ClF3N2O4 — CID 126214948

IUPACN-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18ClF3N2O4/c1-3-32-22-10-15(13-28-18-12-17(24)7-4-14(18)2)5-8-21(22)33-20-9-6-16(23(25,26)27)11-19(20)29(30)31/h4-13H,3H2,1-2H3/b28-13+
InChIKeyCXVGPGKFZHUXDQ-XODNFHPESA-N
MW478.85 g/mol
LogP7.52
Rot. Bonds7

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

N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (PubChem CID 126214948) has the molecular formula C23H18ClF3N2O4 and a molecular weight of 478.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
PubChem CID126214948
Molecular FormulaC23H18ClF3N2O4
Molecular Weight478.85 g/mol
Exact Mass478.09
IUPAC NameN-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18ClF3N2O4/c1-3-32-22-10-15(13-28-18-12-17(24)7-4-14(18)2)5-8-21(22)33-20-9-6-16(23(25,26)27)11-19(20)29(30)31/h4-13H,3H2,1-2H3/b28-13+
InChIKeyCXVGPGKFZHUXDQ-XODNFHPESA-N
XLogP7.52
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126206909
1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206827
N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126216857
1-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126216100
N-(2,4-dimethylphenyl)-1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methanimine
CID 126207770
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260636
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126207679
1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126089119
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188
1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126206232

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (CID 126214948) is N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is CCOc1cc(/C=N/c2cc(Cl)ccc2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The InChIKey is CXVGPGKFZHUXDQ-XODNFHPESA-N. The full InChI is InChI=1S/C23H18ClF3N2O4/c1-3-32-22-10-15(13-28-18-12-17(24)7-4-14(18)2)5-8-21(22)33-20-9-6-16(23(25,26)27)11-19(20)29(30)31/h4-13H,3H2,1-2H3/b28-13+.
What are the key properties of N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine has a molecular weight of 478.85 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is sourced from PubChem (CID 126214948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).