N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine

C26H20FN3O — CID 123991001

IUPACN-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine
SMILESFc1ccccc1CON=C(Cn1ccnc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C26H20FN3O/c27-25-9-5-4-8-24(25)19-31-29-26(18-30-17-16-28-20-30)23-14-12-22(13-15-23)11-10-21-6-2-1-3-7-21/h1-9,12-17,20H,18-19H2
InChIKeyJBNMPUKZJBQGAD-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.04
Rot. Bonds6

About N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine

N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine (PubChem CID 123991001) has the molecular formula C26H20FN3O and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine
PubChem CID123991001
Molecular FormulaC26H20FN3O
Molecular Weight409.46 g/mol
Exact Mass409.16
IUPAC NameN-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine
SMILESFc1ccccc1CON=C(Cn1ccnc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C26H20FN3O/c27-25-9-5-4-8-24(25)19-31-29-26(18-30-17-16-28-20-30)23-14-12-22(13-15-23)11-10-21-6-2-1-3-7-21/h1-9,12-17,20H,18-19H2
InChIKeyJBNMPUKZJBQGAD-UHFFFAOYSA-N
XLogP5.04
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-N-ethoxy-2-imidazol-1-ylethanimine
CID 123807521
(Z)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 88721100
1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
CID 123764054
(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
CID 71608179
acetic acid;(Z)-1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 129184950
ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate
CID 148545907
2-[(4-imidazol-1-yl-1-phenylbutylidene)amino]oxyethanamine;dihydrochloride
CID 73474169
1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
CID 101469157
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
CID 70693342
azonic acid;1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 159230946
(E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine
CID 6482197
5-[(E)-(2-imidazol-1-yl-1-pyridin-3-ylethylidene)amino]oxypentanoic acid
CID 15191808

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine?
The IUPAC name of N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine (CID 123991001) is N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine.
What is the SMILES notation for N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine?
The canonical SMILES for N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine is Fc1ccccc1CON=C(Cn1ccnc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine?
The InChIKey is JBNMPUKZJBQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O/c27-25-9-5-4-8-24(25)19-31-29-26(18-30-17-16-28-20-30)23-14-12-22(13-15-23)11-10-21-6-2-1-3-7-21/h1-9,12-17,20H,18-19H2.
What are the key properties of N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine?
N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine has a molecular weight of 409.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine is sourced from PubChem (CID 123991001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).