[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate

C18H13Cl2N3O6 — CID 92712691

IUPAC[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)cc1[C@@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O
InChIInChI=1S/C18H13Cl2N3O6/c1-9(24)22-18(14-7-12(19)8-15(20)16(14)28-10(2)25)29-17(21-22)11-4-3-5-13(6-11)23(26)27/h3-8,18H,1-2H3/t18-/m0/s1
InChIKeyNDXYUGHKYNNTRK-SFHVURJKSA-N
MW438.22 g/mol
LogP4.07
Rot. Bonds4

About [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate

[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate (PubChem CID 92712691) has the molecular formula C18H13Cl2N3O6 and a molecular weight of 438.22 g/mol. Its IUPAC name is [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
PubChem CID92712691
Molecular FormulaC18H13Cl2N3O6
Molecular Weight438.22 g/mol
Exact Mass437.02
IUPAC Name[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)cc1[C@@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O
InChIInChI=1S/C18H13Cl2N3O6/c1-9(24)22-18(14-7-12(19)8-15(20)16(14)28-10(2)25)29-17(21-22)11-4-3-5-13(6-11)23(26)27/h3-8,18H,1-2H3/t18-/m0/s1
InChIKeyNDXYUGHKYNNTRK-SFHVURJKSA-N
XLogP4.07
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 54.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 46352168
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
CID 92712668
1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063785
1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063811
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]benzonitrile
CID 92712528
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610
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 [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
The IUPAC name of [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate (CID 92712691) is [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate.
What is the SMILES notation for [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
The canonical SMILES for [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate is CC(=O)Oc1c(Cl)cc(Cl)cc1[C@@H]1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O.
What is the InChIKey of [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
The InChIKey is NDXYUGHKYNNTRK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H13Cl2N3O6/c1-9(24)22-18(14-7-12(19)8-15(20)16(14)28-10(2)25)29-17(21-22)11-4-3-5-13(6-11)23(26)27/h3-8,18H,1-2H3/t18-/m0/s1.
What are the key properties of [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate has a molecular weight of 438.22 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate is sourced from PubChem (CID 92712691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).