methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate

C17H20N2O4 — CID 24949076

IUPACmethyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIInChI=1S/C17H20N2O4/c1-22-17(21)16-18-15(19-23-16)14(20)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
InChIKeyKSTLTXZRYWRDSB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.23
Rot. Bonds9

About methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate

methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 24949076) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID24949076
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIInChI=1S/C17H20N2O4/c1-22-17(21)16-18-15(19-23-16)14(20)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
InChIKeyKSTLTXZRYWRDSB-UHFFFAOYSA-N
XLogP3.23
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate (CID 24949076) is methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate is COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1.
What is the InChIKey of methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is KSTLTXZRYWRDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-17(21)16-18-15(19-23-16)14(20)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3.
What are the key properties of methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate?
methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-phenylheptanoyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 24949076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).