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

C18H18N2O5 — CID 34793994

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3c(C)oc(C)c3C)n2)cc1
InChIInChI=1S/C18H18N2O5/c1-10-11(2)24-12(3)16(10)18(21)23-9-15-19-17(20-25-15)13-5-7-14(22-4)8-6-13/h5-8H,9H2,1-4H3
InChIKeyKQQLQEKHLYODSM-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.62
Rot. Bonds5

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

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 34793994) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
PubChem CID34793994
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3c(C)oc(C)c3C)n2)cc1
InChIInChI=1S/C18H18N2O5/c1-10-11(2)24-12(3)16(10)18(21)23-9-15-19-17(20-25-15)13-5-7-14(22-4)8-6-13/h5-8H,9H2,1-4H3
InChIKeyKQQLQEKHLYODSM-UHFFFAOYSA-N
XLogP3.62
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536657
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9455836
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 46811257

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate (CID 34793994) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate is COc1ccc(-c2noc(COC(=O)c3c(C)oc(C)c3C)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is KQQLQEKHLYODSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-10-11(2)24-12(3)16(10)18(21)23-9-15-19-17(20-25-15)13-5-7-14(22-4)8-6-13/h5-8H,9H2,1-4H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 34793994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).