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

C18H15N3O7 — CID 46352240

IUPAC[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)C(c2ccc(O)cc2)O1
InChIInChI=1S/C18H15N3O7/c1-10(22)20-18(12-3-6-14(24)7-4-12)28-17(19-20)15-9-13(21(25)26)5-8-16(15)27-11(2)23/h3-9,18,24H,1-2H3
InChIKeyBVELELDHHBTGCJ-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.46
Rot. Bonds4

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

[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate (PubChem CID 46352240) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
PubChem CID46352240
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)C(c2ccc(O)cc2)O1
InChIInChI=1S/C18H15N3O7/c1-10(22)20-18(12-3-6-14(24)7-4-12)28-17(19-20)15-9-13(21(25)26)5-8-16(15)27-11(2)23/h3-9,18,24H,1-2H3
InChIKeyBVELELDHHBTGCJ-UHFFFAOYSA-N
XLogP2.46
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352353
[2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
CID 98222623
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 98165459
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063947
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
1-[(2S)-5-(2-chlorophenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707044
4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
CID 92712528
[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
CID 92712668

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?
The IUPAC name of [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate (CID 46352240) is [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?
The canonical SMILES for [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)C(c2ccc(O)cc2)O1.
What is the InChIKey of [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?
The InChIKey is BVELELDHHBTGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-10(22)20-18(12-3-6-14(24)7-4-12)28-17(19-20)15-9-13(21(25)26)5-8-16(15)27-11(2)23/h3-9,18,24H,1-2H3.
What are the key properties of [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate has a molecular weight of 385.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate is sourced from PubChem (CID 46352240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).