1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C21H17N3O5 — CID 95063817

IUPAC1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc2ccccc2c1[C@H]1OC(c2ccccc2[N+](=O)[O-])=NN1C(C)=O
InChIInChI=1S/C21H17N3O5/c1-13(25)23-21(19-15-8-4-3-7-14(15)11-12-18(19)28-2)29-20(22-23)16-9-5-6-10-17(16)24(26)27/h3-12,21H,1-2H3/t21-/m1/s1
InChIKeyXEXDZNJDTPNVFV-OAQYLSRUSA-N
MW391.38 g/mol
LogP4.00
Rot. Bonds4

About 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063817) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95063817
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc2ccccc2c1[C@H]1OC(c2ccccc2[N+](=O)[O-])=NN1C(C)=O
InChIInChI=1S/C21H17N3O5/c1-13(25)23-21(19-15-8-4-3-7-14(15)11-12-18(19)28-2)29-20(22-23)16-9-5-6-10-17(16)24(26)27/h3-12,21H,1-2H3/t21-/m1/s1
InChIKeyXEXDZNJDTPNVFV-OAQYLSRUSA-N
XLogP4.00
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
CID 46352321
[1-[(2S)-3-acetyl-5-(5-methylfuran-2-yl)-2H-1,3,4-oxadiazol-2-yl]naphthalen-2-yl] acetate
CID 92712729
1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712864
1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268
[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)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
1-[(2S)-5-naphthalen-1-yl-2-[2-(naphthalen-1-ylmethoxy)phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 26984745

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063817) is 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc2ccccc2c1[C@H]1OC(c2ccccc2[N+](=O)[O-])=NN1C(C)=O.
What is the InChIKey of 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is XEXDZNJDTPNVFV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-13(25)23-21(19-15-8-4-3-7-14(15)11-12-18(19)28-2)29-20(22-23)16-9-5-6-10-17(16)24(26)27/h3-12,21H,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 391.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).