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

C19H19N3O7 — CID 15288658

IUPAC1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O7/c1-11(23)21-19(12-5-7-14(8-6-12)22(24)25)29-18(20-21)13-9-15(26-2)17(28-4)16(10-13)27-3/h5-10,19H,1-4H3
InChIKeySPKDIOSZEMOVSE-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.86
Rot. Bonds6

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

1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 15288658) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID15288658
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O7/c1-11(23)21-19(12-5-7-14(8-6-12)22(24)25)29-18(20-21)13-9-15(26-2)17(28-4)16(10-13)27-3/h5-10,19H,1-4H3
InChIKeySPKDIOSZEMOVSE-UHFFFAOYSA-N
XLogP2.86
TPSA112.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 15288658) is 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc(OC)c1OC.
What is the InChIKey of 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is SPKDIOSZEMOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-11(23)21-19(12-5-7-14(8-6-12)22(24)25)29-18(20-21)13-9-15(26-2)17(28-4)16(10-13)27-3/h5-10,19H,1-4H3.
What are the key properties of 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 401.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 15288658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).