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

C20H22N2O7 — CID 27189410

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)c3c(C)oc(C)c3C)o2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7/c1-10-11(2)28-12(3)17(10)20(23)27-9-16-21-22-19(29-16)13-7-14(24-4)18(26-6)15(8-13)25-5/h7-8H,9H2,1-6H3
InChIKeyXZXIXCBKUIDLPQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.64
Rot. Bonds7

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

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 27189410) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
PubChem CID27189410
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)c3c(C)oc(C)c3C)o2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7/c1-10-11(2)28-12(3)17(10)20(23)27-9-16-21-22-19(29-16)13-7-14(24-4)18(26-6)15(8-13)25-5/h7-8H,9H2,1-6H3
InChIKeyXZXIXCBKUIDLPQ-UHFFFAOYSA-N
XLogP3.64
TPSA106.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate with MolForge

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Related Compounds

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxy-4-methylbenzoate
CID 7567448
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 7146445
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-difluorobenzoate
CID 7951432
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
CID 7887694
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 55530941
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55308322
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-3-carboxylate
CID 7372505
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 45352813

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate (CID 27189410) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate is COc1cc(-c2nnc(COC(=O)c3c(C)oc(C)c3C)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is XZXIXCBKUIDLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-10-11(2)28-12(3)17(10)20(23)27-9-16-21-22-19(29-16)13-7-14(24-4)18(26-6)15(8-13)25-5/h7-8H,9H2,1-6H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 27189410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).