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

C18H17N3O6 — CID 44627780

IUPAC1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)c([N+](=O)[O-])c3)O2)cc1
InChIInChI=1S/C18H17N3O6/c1-11(22)20-18(13-6-9-16(26-3)15(10-13)21(23)24)27-17(19-20)12-4-7-14(25-2)8-5-12/h4-10,18H,1-3H3
InChIKeyFBUFLQKKJUYYGJ-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.85
Rot. Bonds5

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

1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 44627780) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID44627780
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)c([N+](=O)[O-])c3)O2)cc1
InChIInChI=1S/C18H17N3O6/c1-11(22)20-18(13-6-9-16(26-3)15(10-13)21(23)24)27-17(19-20)12-4-7-14(25-2)8-5-12/h4-10,18H,1-3H3
InChIKeyFBUFLQKKJUYYGJ-UHFFFAOYSA-N
XLogP2.85
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 44627780) is 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)c([N+](=O)[O-])c3)O2)cc1.
What is the InChIKey of 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is FBUFLQKKJUYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11(22)20-18(13-6-9-16(26-3)15(10-13)21(23)24)27-17(19-20)12-4-7-14(25-2)8-5-12/h4-10,18H,1-3H3.
What are the key properties of 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 371.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-3-nitrophenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 44627780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).