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

C21H21N3O8 — CID 46352312

IUPAC[4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C2=NN(C(C)=O)C(COc3ccc(C)cc3[N+](=O)[O-])O2)ccc1OC(C)=O
InChIInChI=1S/C21H21N3O8/c1-12-5-7-17(16(9-12)24(27)28)30-11-20-23(13(2)25)22-21(32-20)15-6-8-18(31-14(3)26)19(10-15)29-4/h5-10,20H,11H2,1-4H3
InChIKeySLCZVDAPPLIXLB-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.78
Rot. Bonds7

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

[4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate (PubChem CID 46352312) has the molecular formula C21H21N3O8 and a molecular weight of 443.41 g/mol. Its IUPAC name is [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate
PubChem CID46352312
Molecular FormulaC21H21N3O8
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name[4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C2=NN(C(C)=O)C(COc3ccc(C)cc3[N+](=O)[O-])O2)ccc1OC(C)=O
InChIInChI=1S/C21H21N3O8/c1-12-5-7-17(16(9-12)24(27)28)30-11-20-23(13(2)25)22-21(32-20)15-6-8-18(31-14(3)26)19(10-15)29-4/h5-10,20H,11H2,1-4H3
InChIKeySLCZVDAPPLIXLB-UHFFFAOYSA-N
XLogP2.78
TPSA129.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate
CID 92712939
1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712909
1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712930
1-[(2S)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288027
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577233
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
CID 92712878
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063838
1-[(2R)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288023
1-[(2S)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288021

Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate (CID 46352312) is [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate is COc1cc(C2=NN(C(C)=O)C(COc3ccc(C)cc3[N+](=O)[O-])O2)ccc1OC(C)=O.
What is the InChIKey of [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate?
The InChIKey is SLCZVDAPPLIXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8/c1-12-5-7-17(16(9-12)24(27)28)30-11-20-23(13(2)25)22-21(32-20)15-6-8-18(31-14(3)26)19(10-15)29-4/h5-10,20H,11H2,1-4H3.
What are the key properties of [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate?
[4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate has a molecular weight of 443.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 46352312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).