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

C20H17N3O8 — CID 92712728

IUPAC[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)c(OC(C)=O)c1
InChIInChI=1S/C20H17N3O8/c1-11(24)22-20(14-5-4-6-15(9-14)23(27)28)31-19(21-22)17-8-7-16(29-12(2)25)10-18(17)30-13(3)26/h4-10,20H,1-3H3/t20-/m0/s1
InChIKeyZACLGZPOCDNQJO-FQEVSTJZSA-N
MW427.37 g/mol
LogP2.68
Rot. Bonds5

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

[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate (PubChem CID 92712728) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
PubChem CID92712728
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Name[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)c(OC(C)=O)c1
InChIInChI=1S/C20H17N3O8/c1-11(24)22-20(14-5-4-6-15(9-14)23(27)28)31-19(21-22)17-8-7-16(29-12(2)25)10-18(17)30-13(3)26/h4-10,20H,1-3H3/t20-/m0/s1
InChIKeyZACLGZPOCDNQJO-FQEVSTJZSA-N
XLogP2.68
TPSA137.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.68
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

[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
1-[5-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352179
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715525
[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-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
CID 98222623
N-[2-[(2R)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 92707047
1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712864
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
CID 46352321

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate (CID 92712728) is [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)O2)c(OC(C)=O)c1.
What is the InChIKey of [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
The InChIKey is ZACLGZPOCDNQJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-11(24)22-20(14-5-4-6-15(9-14)23(27)28)31-19(21-22)17-8-7-16(29-12(2)25)10-18(17)30-13(3)26/h4-10,20H,1-3H3/t20-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate has a molecular weight of 427.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate is sourced from PubChem (CID 92712728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).