(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide

C21H19Cl2N3O4 — CID 99996340

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C21H19Cl2N3O4/c1-26(20(27)9-5-13-4-6-14(22)10-17(13)23)12-19-24-21(25-30-19)16-8-7-15(28-2)11-18(16)29-3/h4-11H,12H2,1-3H3/b9-5+
InChIKeyGIURMMIMWRZKPK-WEVVVXLNSA-N
MW448.31 g/mol
LogP4.73
Rot. Bonds7

About (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide (PubChem CID 99996340) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
PubChem CID99996340
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C21H19Cl2N3O4/c1-26(20(27)9-5-13-4-6-14(22)10-17(13)23)12-19-24-21(25-30-19)16-8-7-15(28-2)11-18(16)29-3/h4-11H,12H2,1-3H3/b9-5+
InChIKeyGIURMMIMWRZKPK-WEVVVXLNSA-N
XLogP4.73
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99998559
(E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99996346
(E)-3-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268812
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methoxyphenoxy)-N-methylbutanamide
CID 132672307
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate
CID 55393660
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
CID 99998967
2,4-dichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 8835872
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)-N-methylbutanamide
CID 132671916
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide (CID 99996340) is (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide is COc1ccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(Cl)cc3Cl)n2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is GIURMMIMWRZKPK-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-26(20(27)9-5-13-4-6-14(22)10-17(13)23)12-19-24-21(25-30-19)16-8-7-15(28-2)11-18(16)29-3/h4-11H,12H2,1-3H3/b9-5+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 448.31 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 99996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).