N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine

C23H19F3N2O4 — CID 126216857

IUPACN-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCCc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C23H19F3N2O4/c1-3-15-4-8-18(9-5-15)27-14-16-6-10-21(22(12-16)31-2)32-20-11-7-17(23(24,25)26)13-19(20)28(29)30/h4-14H,3H2,1-2H3/b27-14+
InChIKeyGBQNWHJZINTBGY-MZJWZYIUSA-N
MW444.41 g/mol
LogP6.73
Rot. Bonds7

About N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine

N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (PubChem CID 126216857) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
PubChem CID126216857
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC NameN-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCCc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C23H19F3N2O4/c1-3-15-4-8-18(9-5-15)27-14-16-6-10-21(22(12-16)31-2)32-20-11-7-17(23(24,25)26)13-19(20)28(29)30/h4-14H,3H2,1-2H3/b27-14+
InChIKeyGBQNWHJZINTBGY-MZJWZYIUSA-N
XLogP6.73
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.73
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

1-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126216100
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
CID 126215705
1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223316
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
1-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126221189
N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126214948
1-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126089119
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126328991
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 5335969

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The IUPAC name of N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (CID 126216857) is N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.
What is the SMILES notation for N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The canonical SMILES for N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is CCc1ccc(/N=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The InChIKey is GBQNWHJZINTBGY-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-3-15-4-8-18(9-5-15)27-14-16-6-10-21(22(12-16)31-2)32-20-11-7-17(23(24,25)26)13-19(20)28(29)30/h4-14H,3H2,1-2H3/b27-14+.
What are the key properties of N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine has a molecular weight of 444.41 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is sourced from PubChem (CID 126216857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).