1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine

C23H19F2N3O — CID 123764054

IUPAC1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
SMILESFc1cc(C(Cn2ccnc2)=NOCc2ccccc2)cc(F)c1C#CC1CC1
InChIInChI=1S/C23H19F2N3O/c24-21-12-19(13-22(25)20(21)9-8-17-6-7-17)23(14-28-11-10-26-16-28)27-29-15-18-4-2-1-3-5-18/h1-5,10-13,16-17H,6-7,14-15H2
InChIKeyDVKCYARSYFJNTL-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.54
Rot. Bonds6

About 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine

1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine (PubChem CID 123764054) has the molecular formula C23H19F2N3O and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
PubChem CID123764054
Molecular FormulaC23H19F2N3O
Molecular Weight391.42 g/mol
Exact Mass391.15
IUPAC Name1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
SMILESFc1cc(C(Cn2ccnc2)=NOCc2ccccc2)cc(F)c1C#CC1CC1
InChIInChI=1S/C23H19F2N3O/c24-21-12-19(13-22(25)20(21)9-8-17-6-7-17)23(14-28-11-10-26-16-28)27-29-15-18-4-2-1-3-5-18/h1-5,10-13,16-17H,6-7,14-15H2
InChIKeyDVKCYARSYFJNTL-UHFFFAOYSA-N
XLogP4.54
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.54
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

N-[(2-fluorophenyl)methoxy]-2-imidazol-1-yl-1-[4-(2-phenylethynyl)phenyl]ethanimine
CID 123991001
(Z)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 88721100
6-[[[1-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-2-imidazol-1-ylethylidene]amino]oxymethyl]pyridine-2-carbonitrile
CID 123332833
(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
CID 71608179
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
CID 70693342
(E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine
CID 6482197
1-(2-phenyl-2-sulfonylethyl)imidazole
CID 21402211
2-[(4-imidazol-1-yl-1-phenylbutylidene)amino]oxyethanamine;dihydrochloride
CID 73474169
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
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
azonic acid;1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 159230946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
The IUPAC name of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine (CID 123764054) is 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine.
What is the SMILES notation for 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
The canonical SMILES for 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine is Fc1cc(C(Cn2ccnc2)=NOCc2ccccc2)cc(F)c1C#CC1CC1.
What is the InChIKey of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
The InChIKey is DVKCYARSYFJNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O/c24-21-12-19(13-22(25)20(21)9-8-17-6-7-17)23(14-28-11-10-26-16-28)27-29-15-18-4-2-1-3-5-18/h1-5,10-13,16-17H,6-7,14-15H2.
What are the key properties of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine has a molecular weight of 391.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine is sourced from PubChem (CID 123764054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).