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

C19H17N3O6 — CID 7348298

IUPAC[4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@]2(C)OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIInChI=1S/C19H17N3O6/c1-12(23)21-19(3,15-7-9-17(10-8-15)27-13(2)24)28-18(20-21)14-5-4-6-16(11-14)22(25)26/h4-11H,1-3H3/t19-/m0/s1
InChIKeyIKWOCCNFHNGBJY-IBGZPJMESA-N
MW383.36 g/mol
LogP2.93
Rot. Bonds4

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

[4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate (PubChem CID 7348298) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
PubChem CID7348298
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@]2(C)OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIInChI=1S/C19H17N3O6/c1-12(23)21-19(3,15-7-9-17(10-8-15)27-13(2)24)28-18(20-21)14-5-4-6-16(11-14)22(25)26/h4-11H,1-3H3/t19-/m0/s1
InChIKeyIKWOCCNFHNGBJY-IBGZPJMESA-N
XLogP2.93
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.93
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-[(2R)-2-methyl-5-(3-nitrophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 92707064
1-[2-(4-methoxyphenyl)-2-methyl-5-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 5299787
1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 53052650
1-[(2S)-5-(4-chlorophenyl)-2-methyl-2-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 92712557
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[4-[(3aS,6aS)-3-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
CID 98222455
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
N-[2-[4-acetyl-5-methyl-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzamide
CID 46284906
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
[2-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 92712691
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
CID 7448344

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate (CID 7348298) is [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@]2(C)OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1.
What is the InChIKey of [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The InChIKey is IKWOCCNFHNGBJY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O6/c1-12(23)21-19(3,15-7-9-17(10-8-15)27-13(2)24)28-18(20-21)14-5-4-6-16(11-14)22(25)26/h4-11H,1-3H3/t19-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate?
[4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate has a molecular weight of 383.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate is sourced from PubChem (CID 7348298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).