ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate

C20H21N3O5 — CID 50953996

IUPACethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2nc(C(C)C)no2)cc(Oc2ccccc2)c1=O
InChIInChI=1S/C20H21N3O5/c1-4-26-20(25)15-10-23(12-17-21-19(13(2)3)22-28-17)11-16(18(15)24)27-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3
InChIKeyVFXYAYCKFWFOFO-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.37
Rot. Bonds7

About ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate

ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate (PubChem CID 50953996) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate
PubChem CID50953996
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2nc(C(C)C)no2)cc(Oc2ccccc2)c1=O
InChIInChI=1S/C20H21N3O5/c1-4-26-20(25)15-10-23(12-17-21-19(13(2)3)22-28-17)11-16(18(15)24)27-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3
InChIKeyVFXYAYCKFWFOFO-UHFFFAOYSA-N
XLogP3.37
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
CID 50953951
ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate
CID 50970913
ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
CID 95141530
ethyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60721315
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
ethyl 2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79004032
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
3-methyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-one
CID 115637804
1-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79110132
ethyl 2-[[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 70747823
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 55754589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate (CID 50953996) is ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cn(Cc2nc(C(C)C)no2)cc(Oc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate?
The InChIKey is VFXYAYCKFWFOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-4-26-20(25)15-10-23(12-17-21-19(13(2)3)22-28-17)11-16(18(15)24)27-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate?
ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 50953996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).