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

C20H20N2O6 — CID 7971468

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
SMILESCOc1cc(-c2nnc(COC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-12-5-7-13(8-6-12)20(23)27-11-17-21-22-19(28-17)14-9-15(24-2)18(26-4)16(10-14)25-3/h5-10H,11H2,1-4H3
InChIKeyDMBXAKCFXPYUDT-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.43
Rot. Bonds7

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

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate (PubChem CID 7971468) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
PubChem CID7971468
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
SMILESCOc1cc(-c2nnc(COC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-12-5-7-13(8-6-12)20(23)27-11-17-21-22-19(28-17)14-9-15(24-2)18(26-4)16(10-14)25-3/h5-10H,11H2,1-4H3
InChIKeyDMBXAKCFXPYUDT-UHFFFAOYSA-N
XLogP3.43
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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 3,4-dimethylbenzoate
CID 7793900
[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-(4-methylphenyl)-4-oxobutanoate
CID 45352813
[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-methylfuran-2-carboxylate
CID 25102415
[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 2,4,5-trimethylfuran-3-carboxylate
CID 27189410
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-6-carboxylate
CID 33057564
[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

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate (CID 7971468) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate is COc1cc(-c2nnc(COC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
The InChIKey is DMBXAKCFXPYUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12-5-7-13(8-6-12)20(23)27-11-17-21-22-19(28-17)14-9-15(24-2)18(26-4)16(10-14)25-3/h5-10H,11H2,1-4H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate has a molecular weight of 384.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 7971468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).