[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate

C16H12ClN3O4 — CID 8017406

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C16H12ClN3O4/c1-22-12-4-2-3-10(7-12)15-19-14(24-20-15)9-23-16(21)11-5-6-13(17)18-8-11/h2-8H,9H2,1H3
InChIKeyJVHBKYCOSUJTPN-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.15
Rot. Bonds5

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 8017406) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
PubChem CID8017406
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccc(Cl)nc3)n2)c1
InChIInChI=1S/C16H12ClN3O4/c1-22-12-4-2-3-10(7-12)15-19-14(24-20-15)9-23-16(21)11-5-6-13(17)18-8-11/h2-8H,9H2,1H3
InChIKeyJVHBKYCOSUJTPN-UHFFFAOYSA-N
XLogP3.15
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
[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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
methyl 3-chloro-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoate
CID 55376476
[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 2-nitrobenzoate
CID 9454687
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 7805802
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate (CID 8017406) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate is COc1cccc(-c2noc(COC(=O)c3ccc(Cl)nc3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is JVHBKYCOSUJTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-22-12-4-2-3-10(7-12)15-19-14(24-20-15)9-23-16(21)11-5-6-13(17)18-8-11/h2-8H,9H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 345.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).