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

C20H16ClN3O8 — CID 92712668

IUPAC[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C2=NN(C(C)=O)[C@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c1
InChIInChI=1S/C20H16ClN3O8/c1-10(25)23-20(17-8-14(24(28)29)4-5-18(17)21)32-19(22-23)13-6-15(30-11(2)26)9-16(7-13)31-12(3)27/h4-9,20H,1-3H3/t20-/m0/s1
InChIKeyULXDZFRSEGLUNU-FQEVSTJZSA-N
MW461.81 g/mol
LogP3.34
Rot. Bonds5

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

[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate (PubChem CID 92712668) has the molecular formula C20H16ClN3O8 and a molecular weight of 461.81 g/mol. Its IUPAC name is [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
PubChem CID92712668
Molecular FormulaC20H16ClN3O8
Molecular Weight461.81 g/mol
Exact Mass461.06
IUPAC Name[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C2=NN(C(C)=O)[C@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c1
InChIInChI=1S/C20H16ClN3O8/c1-10(25)23-20(17-8-14(24(28)29)4-5-18(17)21)32-19(22-23)13-6-15(30-11(2)26)9-16(7-13)31-12(3)27/h4-9,20H,1-3H3/t20-/m0/s1
InChIKeyULXDZFRSEGLUNU-FQEVSTJZSA-N
XLogP3.34
TPSA137.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.81
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610
[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222639

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate?
The IUPAC name of [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate (CID 92712668) is [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate.
What is the SMILES notation for [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate?
The canonical SMILES for [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(C2=NN(C(C)=O)[C@H](c3cc([N+](=O)[O-])ccc3Cl)O2)c1.
What is the InChIKey of [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate?
The InChIKey is ULXDZFRSEGLUNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16ClN3O8/c1-10(25)23-20(17-8-14(24(28)29)4-5-18(17)21)32-19(22-23)13-6-15(30-11(2)26)9-16(7-13)31-12(3)27/h4-9,20H,1-3H3/t20-/m0/s1.
What are the key properties of [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate?
[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate has a molecular weight of 461.81 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate is sourced from PubChem (CID 92712668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).