[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H16N4O5 — CID 8782771

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3c(C)oc(-n4cccc4)c3C#N)n2)c1
InChIInChI=1S/C21H16N4O5/c1-13-18(16(11-22)20(29-13)25-8-3-4-9-25)21(26)28-12-17-23-19(24-30-17)14-6-5-7-15(10-14)27-2/h3-10H,12H2,1-2H3
InChIKeyMPEPKZZXLIMQLT-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.67
Rot. Bonds6

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782771) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782771
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3c(C)oc(-n4cccc4)c3C#N)n2)c1
InChIInChI=1S/C21H16N4O5/c1-13-18(16(11-22)20(29-13)25-8-3-4-9-25)21(26)28-12-17-23-19(24-30-17)14-6-5-7-15(10-14)27-2/h3-10H,12H2,1-2H3
InChIKeyMPEPKZZXLIMQLT-UHFFFAOYSA-N
XLogP3.67
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
2-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17479278
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634572
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 34793994
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782591
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91906576
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782771) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is COc1cccc(-c2noc(COC(=O)c3c(C)oc(-n4cccc4)c3C#N)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is MPEPKZZXLIMQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-13-18(16(11-22)20(29-13)25-8-3-4-9-25)21(26)28-12-17-23-19(24-30-17)14-6-5-7-15(10-14)27-2/h3-10H,12H2,1-2H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 404.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).