[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate

C18H15N3O7 — CID 8708201

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H15N3O7/c1-25-13-5-3-4-11(8-13)17-19-16(28-20-17)10-27-18(22)12-6-7-15(26-2)14(9-12)21(23)24/h3-9H,10H2,1-2H3
InChIKeyLKKPZLWNFOYBJV-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.02
Rot. Bonds7

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate (PubChem CID 8708201) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
PubChem CID8708201
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H15N3O7/c1-25-13-5-3-4-11(8-13)17-19-16(28-20-17)10-27-18(22)12-6-7-15(26-2)14(9-12)21(23)24/h3-9H,10H2,1-2H3
InChIKeyLKKPZLWNFOYBJV-UHFFFAOYSA-N
XLogP3.02
TPSA126.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067203
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate (CID 8708201) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate is COc1cccc(-c2noc(COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is LKKPZLWNFOYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-25-13-5-3-4-11(8-13)17-19-16(28-20-17)10-27-18(22)12-6-7-15(26-2)14(9-12)21(23)24/h3-9H,10H2,1-2H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 385.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8708201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).