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

C17H14ClN3O5 — CID 92712846

IUPAC1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2Cl)O[C@H]1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O5/c1-11(22)20-16(10-25-13-8-6-12(7-9-13)21(23)24)26-17(19-20)14-4-2-3-5-15(14)18/h2-9,16H,10H2,1H3/t16-/m0/s1
InChIKeyKTYRIBHTXHZALP-INIZCTEOSA-N
MW375.77 g/mol
LogP3.19
Rot. Bonds5

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

1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92712846) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92712846
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Name1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2Cl)O[C@H]1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O5/c1-11(22)20-16(10-25-13-8-6-12(7-9-13)21(23)24)26-17(19-20)14-4-2-3-5-15(14)18/h2-9,16H,10H2,1H3/t16-/m0/s1
InChIKeyKTYRIBHTXHZALP-INIZCTEOSA-N
XLogP3.19
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 53.19
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-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707044
1-[(2R)-2-[(3-methylphenoxy)methyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712909
1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92713093
1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577233
1-[5-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352179
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063947
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92712846) is 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccccc2Cl)O[C@H]1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is KTYRIBHTXHZALP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c1-11(22)20-16(10-25-13-8-6-12(7-9-13)21(23)24)26-17(19-20)14-4-2-3-5-15(14)18/h2-9,16H,10H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 375.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(2-chlorophenyl)-2-[(4-nitrophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92712846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).