methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate

C22H23N3O4 — CID 24951159

IUPACmethyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIInChI=1S/C22H23N3O4/c1-28-22(27)18-14-9-13-17(23-18)21-24-20(25-29-21)19(26)15-8-3-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-14H,2-3,5,8,10,15H2,1H3
InChIKeyINWPSDALYTZOAI-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.29
Rot. Bonds10

About methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate

methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate (PubChem CID 24951159) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate
PubChem CID24951159
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIInChI=1S/C22H23N3O4/c1-28-22(27)18-14-9-13-17(23-18)21-24-20(25-29-21)19(26)15-8-3-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-14H,2-3,5,8,10,15H2,1H3
InChIKeyINWPSDALYTZOAI-UHFFFAOYSA-N
XLogP4.29
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate (CID 24951159) is methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1.
What is the InChIKey of methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate?
The InChIKey is INWPSDALYTZOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-22(27)18-14-9-13-17(23-18)21-24-20(25-29-21)19(26)15-8-3-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-14H,2-3,5,8,10,15H2,1H3.
What are the key properties of methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate?
methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(7-phenylheptanoyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24951159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).