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

C18H17N3O5 — CID 92712909

IUPAC1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1COc1cccc(C)c1
InChIInChI=1S/C18H17N3O5/c1-12-5-3-8-16(9-12)25-11-17-20(13(2)22)19-18(26-17)14-6-4-7-15(10-14)21(23)24/h3-10,17H,11H2,1-2H3/t17-/m1/s1
InChIKeyGGZNDEPKFUXQAA-QGZVFWFLSA-N
MW355.35 g/mol
LogP2.85
Rot. Bonds5

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

1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92712909) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92712909
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1COc1cccc(C)c1
InChIInChI=1S/C18H17N3O5/c1-12-5-3-8-16(9-12)25-11-17-20(13(2)22)19-18(26-17)14-6-4-7-15(10-14)21(23)24/h3-10,17H,11H2,1-2H3/t17-/m1/s1
InChIKeyGGZNDEPKFUXQAA-QGZVFWFLSA-N
XLogP2.85
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.85
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'}

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Related Compounds

1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712930
1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712846
1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063785
4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
CID 92712528
[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-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691
1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92712909) is 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)O[C@@H]1COc1cccc(C)c1.
What is the InChIKey of 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is GGZNDEPKFUXQAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12-5-3-8-16(9-12)25-11-17-20(13(2)22)19-18(26-17)14-6-4-7-15(10-14)21(23)24/h3-10,17H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 355.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92712909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).