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

C18H17N3O6 — CID 92715525

IUPAC1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OCC2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)cc1
InChIInChI=1S/C18H17N3O6/c1-12(22)20-18(13-4-3-5-14(10-13)21(23)24)27-17(19-20)11-26-16-8-6-15(25-2)7-9-16/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKeyGBSLLKLETFLYRD-SFHVURJKSA-N
MW371.35 g/mol
LogP2.87
Rot. Bonds6

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

1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92715525) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92715525
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OCC2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)cc1
InChIInChI=1S/C18H17N3O6/c1-12(22)20-18(13-4-3-5-14(10-13)21(23)24)27-17(19-20)11-26-16-8-6-15(25-2)7-9-16/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKeyGBSLLKLETFLYRD-SFHVURJKSA-N
XLogP2.87
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
1-[(4R)-5-(4-methoxyphenyl)-4-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7092211
1-[5-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352179
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063846
4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
CID 92712528
1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712930
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
N-[2-[(2R)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 92707047

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92715525) is 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(OCC2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)cc1.
What is the InChIKey of 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is GBSLLKLETFLYRD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-12(22)20-18(13-4-3-5-14(10-13)21(23)24)27-17(19-20)11-26-16-8-6-15(25-2)7-9-16/h3-10,18H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 371.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92715525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).