(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide

C21H21N3O4 — CID 110417037

IUPAC(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1
InChIInChI=1S/C21H21N3O4/c1-14(15-4-8-17(26-2)9-5-15)12-19(25)22-13-20-23-21(24-28-20)16-6-10-18(27-3)11-7-16/h4-12H,13H2,1-3H3,(H,22,25)/b14-12+
InChIKeyZTYVKQDLRCABJQ-WYMLVPIESA-N
MW379.42 g/mol
LogP3.47
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide (PubChem CID 110417037) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
PubChem CID110417037
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1
InChIInChI=1S/C21H21N3O4/c1-14(15-4-8-17(26-2)9-5-15)12-19(25)22-13-20-23-21(24-28-20)16-6-10-18(27-3)11-7-16/h4-12H,13H2,1-3H3,(H,22,25)/b14-12+
InChIKeyZTYVKQDLRCABJQ-WYMLVPIESA-N
XLogP3.47
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894701
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055
2-(4-iodophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 30155404
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2990154
2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 50874673
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 40910798
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
2-(4-methoxyphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132657251

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide (CID 110417037) is (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide is COc1ccc(/C(C)=C/C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide?
The InChIKey is ZTYVKQDLRCABJQ-WYMLVPIESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(15-4-8-17(26-2)9-5-15)12-19(25)22-13-20-23-21(24-28-20)16-6-10-18(27-3)11-7-16/h4-12H,13H2,1-3H3,(H,22,25)/b14-12+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide has a molecular weight of 379.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide is sourced from PubChem (CID 110417037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).