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

C18H17N3O6 — CID 92712930

IUPAC1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OC[C@H]2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17N3O6/c1-12(22)20-17(11-26-16-9-7-15(25-2)8-10-16)27-18(19-20)13-3-5-14(6-4-13)21(23)24/h3-10,17H,11H2,1-2H3/t17-/m1/s1
InChIKeyCVLYRTAIOOCHRU-QGZVFWFLSA-N
MW371.35 g/mol
LogP2.55
Rot. Bonds6

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

1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92712930) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92712930
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OC[C@H]2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17N3O6/c1-12(22)20-17(11-26-16-9-7-15(25-2)8-10-16)27-18(19-20)13-3-5-14(6-4-13)21(23)24/h3-10,17H,11H2,1-2H3/t17-/m1/s1
InChIKeyCVLYRTAIOOCHRU-QGZVFWFLSA-N
XLogP2.55
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 ≤ 52.55
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-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577233
1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712846
1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712909
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
[4-[3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate
CID 46352312
[4-[(2R)-3-acetyl-2-[(4-methyl-2-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-5-yl]-2-methoxyphenyl] acetate
CID 92712939
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352383
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052579
1-[2-cyclohexyl-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 171982109

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92712930) is 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(OC[C@H]2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is CVLYRTAIOOCHRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-12(22)20-17(11-26-16-9-7-15(25-2)8-10-16)27-18(19-20)13-3-5-14(6-4-13)21(23)24/h3-10,17H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 371.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92712930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).