2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one

C21H19N3O5 — CID 46179704

IUPAC2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(Cc3ccc([N+](=O)[O-])cc3)no2)cc1C
InChIInChI=1S/C21H19N3O5/c1-13(2)21(25)18-9-8-17(10-14(18)3)28-12-20-22-19(23-29-20)11-15-4-6-16(7-5-15)24(26)27/h4-10H,1,11-12H2,2-3H3
InChIKeyVTMLYOOXMJNGLF-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.21
Rot. Bonds8

About 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one

2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one (PubChem CID 46179704) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
PubChem CID46179704
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(Cc3ccc([N+](=O)[O-])cc3)no2)cc1C
InChIInChI=1S/C21H19N3O5/c1-13(2)21(25)18-9-8-17(10-14(18)3)28-12-20-22-19(23-29-20)11-15-4-6-16(7-5-15)24(26)27/h4-10H,1,11-12H2,2-3H3
InChIKeyVTMLYOOXMJNGLF-UHFFFAOYSA-N
XLogP4.21
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 1348356
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-benzyl-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
CID 47771929
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
CID 46685912
3-bromo-5-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 91667341
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propan-2-one
CID 115495429
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate
CID 7769907

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one (CID 46179704) is 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(Cc3ccc([N+](=O)[O-])cc3)no2)cc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
The InChIKey is VTMLYOOXMJNGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13(2)21(25)18-9-8-17(10-14(18)3)28-12-20-22-19(23-29-20)11-15-4-6-16(7-5-15)24(26)27/h4-10H,1,11-12H2,2-3H3.
What are the key properties of 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one has a molecular weight of 393.40 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 46179704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).