1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C17H14N4O7 — CID 95063907

IUPAC1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc([C@@H]2OC(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIInChI=1S/C17H14N4O7/c1-10(22)19-17(11-3-5-15(27-2)6-4-11)28-16(18-19)12-7-13(20(23)24)9-14(8-12)21(25)26/h3-9,17H,1-2H3/t17-/m0/s1
InChIKeyVTJBFQXXQDHHRE-KRWDZBQOSA-N
MW386.32 g/mol
LogP2.75
Rot. Bonds5

About 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063907) has the molecular formula C17H14N4O7 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95063907
Molecular FormulaC17H14N4O7
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Name1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc([C@@H]2OC(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIInChI=1S/C17H14N4O7/c1-10(22)19-17(11-3-5-15(27-2)6-4-11)28-16(18-19)12-7-13(20(23)24)9-14(8-12)21(25)26/h3-9,17H,1-2H3/t17-/m0/s1
InChIKeyVTJBFQXXQDHHRE-KRWDZBQOSA-N
XLogP2.75
TPSA137.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610
4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]benzonitrile
CID 92712528
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715525
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
1-[(2S)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288027
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712930
1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268
1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052579
1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063846

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063907) is 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc([C@@H]2OC(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is VTJBFQXXQDHHRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N4O7/c1-10(22)19-17(11-3-5-15(27-2)6-4-11)28-16(18-19)12-7-13(20(23)24)9-14(8-12)21(25)26/h3-9,17H,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 386.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).