ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate

C24H21N3O4 — CID 1261124

IUPACethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C
InChIInChI=1S/C24H21N3O4/c1-4-29-24(28)21-14-20(15(2)25-16(21)3)23-27-26-22(31-23)17-10-12-19(13-11-17)30-18-8-6-5-7-9-18/h5-14H,4H2,1-3H3
InChIKeyKYBUOUFHEZWFDW-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.38
Rot. Bonds6

About ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate

ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate (PubChem CID 1261124) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
PubChem CID1261124
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Nameethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C
InChIInChI=1S/C24H21N3O4/c1-4-29-24(28)21-14-20(15(2)25-16(21)3)23-27-26-22(31-23)17-10-12-19(13-11-17)30-18-8-6-5-7-9-18/h5-14H,4H2,1-3H3
InChIKeyKYBUOUFHEZWFDW-UHFFFAOYSA-N
XLogP5.38
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]nicotinate
CID 1304689
2-(2-Methylquinolin-3-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 76313601
3-[5-(2-Methylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]chromen-4-one
CID 76335306
4-methoxy-N-[3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-6-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134150104
2-(4-Phenoxyphenyl)-5-(3-pyridyl)-1,3,4-oxadiazole
CID 17428246
Ethyl 2,6-dimethyl-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
CID 752220
Ethyl 2,6-dimethyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]nicotinate
CID 4432576
Dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 4847112
Ethyl 5-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethylpyridine-3-carboxylate
CID 710045
2-(4-Propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 68720776
2-(4-Butoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 68720867
2-(4-Phenylmethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 68721201

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate (CID 1261124) is ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C.
What is the InChIKey of ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is KYBUOUFHEZWFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-4-29-24(28)21-14-20(15(2)25-16(21)3)23-27-26-22(31-23)17-10-12-19(13-11-17)30-18-8-6-5-7-9-18/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 1261124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).