1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

C20H21N3O5 — CID 3641147

IUPAC1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(CC2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIInChI=1S/C20H21N3O5/c1-13-5-8-16(11-18(13)23(25)26)19-21-22(14(2)24)20(3,28-19)12-15-6-9-17(27-4)10-7-15/h5-11H,12H2,1-4H3
InChIKeyLAOLHNJKEZIXNU-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone

1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 3641147) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID3641147
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(CC2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIInChI=1S/C20H21N3O5/c1-13-5-8-16(11-18(13)23(25)26)19-21-22(14(2)24)20(3,28-19)12-15-6-9-17(27-4)10-7-15/h5-11H,12H2,1-4H3
InChIKeyLAOLHNJKEZIXNU-UHFFFAOYSA-N
XLogP3.41
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone 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

CID 3125610
CID 3125610
CID 4202652
CID 4202652
CID 4051071
CID 4051071
CID 754981
CID 754981
CID 2885309
CID 2885309
CID 3263302
CID 3263302
CID 44627778
CID 44627778
CID 44627779
CID 44627779
CID 44627780
CID 44627780
CID 3129461
CID 3129461
CID 754982
CID 754982
CID 2879336
CID 2879336

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 3641147) is 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(CC2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is LAOLHNJKEZIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-5-8-16(11-18(13)23(25)26)19-21-22(14(2)24)20(3,28-19)12-15-6-9-17(27-4)10-7-15/h5-11H,12H2,1-4H3.
What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 383.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 3641147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).