methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate

C18H17ClN2O4 — CID 15318658

IUPACmethyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)C1(C)N=C(c2ccc(OC)cc2)N(c2ccc(Cl)cc2)O1
InChIInChI=1S/C18H17ClN2O4/c1-18(17(22)24-3)20-16(12-4-10-15(23-2)11-5-12)21(25-18)14-8-6-13(19)7-9-14/h4-11H,1-3H3
InChIKeyGNUGCTXMPDDCFR-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate

methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate (PubChem CID 15318658) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate
PubChem CID15318658
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namemethyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)C1(C)N=C(c2ccc(OC)cc2)N(c2ccc(Cl)cc2)O1
InChIInChI=1S/C18H17ClN2O4/c1-18(17(22)24-3)20-16(12-4-10-15(23-2)11-5-12)21(25-18)14-8-6-13(19)7-9-14/h4-11H,1-3H3
InChIKeyGNUGCTXMPDDCFR-UHFFFAOYSA-N
XLogP3.44
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate (CID 15318658) is methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate is COC(=O)C1(C)N=C(c2ccc(OC)cc2)N(c2ccc(Cl)cc2)O1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is GNUGCTXMPDDCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-18(17(22)24-3)20-16(12-4-10-15(23-2)11-5-12)21(25-18)14-8-6-13(19)7-9-14/h4-11H,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate?
methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 15318658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).