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

C19H17N3O6 — CID 98222644

IUPAC[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1[C@@H]1OC(c2ccccc2C)=NN1C(C)=O
InChIInChI=1S/C19H17N3O6/c1-11-6-4-5-7-15(11)18-20-21(12(2)23)19(28-18)16-10-14(22(25)26)8-9-17(16)27-13(3)24/h4-10,19H,1-3H3/t19-/m0/s1
InChIKeyBMFGJXREIARGJJ-IBGZPJMESA-N
MW383.36 g/mol
LogP3.07
Rot. Bonds4

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

[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate (PubChem CID 98222644) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
PubChem CID98222644
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1[C@@H]1OC(c2ccccc2C)=NN1C(C)=O
InChIInChI=1S/C19H17N3O6/c1-11-6-4-5-7-15(11)18-20-21(12(2)23)19(28-18)16-10-14(22(25)26)8-9-17(16)27-13(3)24/h4-10,19H,1-3H3/t19-/m0/s1
InChIKeyBMFGJXREIARGJJ-IBGZPJMESA-N
XLogP3.07
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 ≤ 53.07
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

[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222639
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 98165459
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
CID 92712668
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074432
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
CID 46352321
[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 98334712
1-[(2S)-5-(2-chlorophenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707044

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
The IUPAC name of [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate (CID 98222644) is [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1[C@@H]1OC(c2ccccc2C)=NN1C(C)=O.
What is the InChIKey of [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
The InChIKey is BMFGJXREIARGJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O6/c1-11-6-4-5-7-15(11)18-20-21(12(2)23)19(28-18)16-10-14(22(25)26)8-9-17(16)27-13(3)24/h4-10,19H,1-3H3/t19-/m0/s1.
What are the key properties of [2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate has a molecular weight of 383.36 g/mol, XLogP of 3.07, 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-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate is sourced from PubChem (CID 98222644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).