[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate

C21H21N3O6 — CID 53020470

IUPAC[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
SMILESCOc1cccc(C2=NN(C(C)=O)C(c3ccc(NC(C)=O)cc3)O2)c1OC(C)=O
InChIInChI=1S/C21H21N3O6/c1-12(25)22-16-10-8-15(9-11-16)21-24(13(2)26)23-20(30-21)17-6-5-7-18(28-4)19(17)29-14(3)27/h5-11,21H,1-4H3,(H,22,25)
InChIKeyZXKMIWGFDYOOIC-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.82
Rot. Bonds5

About [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate

[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate (PubChem CID 53020470) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
PubChem CID53020470
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
SMILESCOc1cccc(C2=NN(C(C)=O)C(c3ccc(NC(C)=O)cc3)O2)c1OC(C)=O
InChIInChI=1S/C21H21N3O6/c1-12(25)22-16-10-8-15(9-11-16)21-24(13(2)26)23-20(30-21)17-6-5-7-18(28-4)19(17)29-14(3)27/h5-11,21H,1-4H3,(H,22,25)
InChIKeyZXKMIWGFDYOOIC-UHFFFAOYSA-N
XLogP2.82
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 135624448
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093
[2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
CID 98222623
[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352353
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
CID 46352321
[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074432
[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 22577116

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate (CID 53020470) is [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate is COc1cccc(C2=NN(C(C)=O)C(c3ccc(NC(C)=O)cc3)O2)c1OC(C)=O.
What is the InChIKey of [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate?
The InChIKey is ZXKMIWGFDYOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-12(25)22-16-10-8-15(9-11-16)21-24(13(2)26)23-20(30-21)17-6-5-7-18(28-4)19(17)29-14(3)27/h5-11,21H,1-4H3,(H,22,25).
What are the key properties of [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate?
[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate has a molecular weight of 411.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 53020470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).