(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine

C18H14ClF2N3O4 — CID 78817364

IUPAC(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine
SMILESCOc1cc(-c2noc(CO/N=C/c3ccc(Cl)cc3)n2)ccc1OC(F)F
InChIInChI=1S/C18H14ClF2N3O4/c1-25-15-8-12(4-7-14(15)27-18(20)21)17-23-16(28-24-17)10-26-22-9-11-2-5-13(19)6-3-11/h2-9,18H,10H2,1H3/b22-9+
InChIKeyRORKJUGPRFXGDP-LSFURLLWSA-N
MW409.78 g/mol
LogP4.55
Rot. Bonds8

About (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine

(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine (PubChem CID 78817364) has the molecular formula C18H14ClF2N3O4 and a molecular weight of 409.78 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine
PubChem CID78817364
Molecular FormulaC18H14ClF2N3O4
Molecular Weight409.78 g/mol
Exact Mass409.06
IUPAC Name(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine
SMILESCOc1cc(-c2noc(CO/N=C/c3ccc(Cl)cc3)n2)ccc1OC(F)F
InChIInChI=1S/C18H14ClF2N3O4/c1-25-15-8-12(4-7-14(15)27-18(20)21)17-23-16(28-24-17)10-26-22-9-11-2-5-13(19)6-3-11/h2-9,18H,10H2,1H3/b22-9+
InChIKeyRORKJUGPRFXGDP-LSFURLLWSA-N
XLogP4.55
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 9353919
(Z)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-1-(4-ethoxyphenyl)methanimine
CID 9354521
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
(Z)-1-(3-chloro-4,5-dimethoxyphenyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 9354319
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
(Z)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-1-(4-ethylphenyl)methanimine
CID 9354208
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817377
N-[(3-chlorophenyl)methoxy]-1-[4-(difluoromethoxy)-3-methoxyphenyl]methanimine
CID 76856045
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine?
The IUPAC name of (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine (CID 78817364) is (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine?
The canonical SMILES for (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine is COc1cc(-c2noc(CO/N=C/c3ccc(Cl)cc3)n2)ccc1OC(F)F.
What is the InChIKey of (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine?
The InChIKey is RORKJUGPRFXGDP-LSFURLLWSA-N. The full InChI is InChI=1S/C18H14ClF2N3O4/c1-25-15-8-12(4-7-14(15)27-18(20)21)17-23-16(28-24-17)10-26-22-9-11-2-5-13(19)6-3-11/h2-9,18H,10H2,1H3/b22-9+.
What are the key properties of (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine?
(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine has a molecular weight of 409.78 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine is sourced from PubChem (CID 78817364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).