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

C22H20N4O7 — CID 55530941

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOc1cc(-c2nnc(COC(=O)c3ccc(-c4nc(C)no4)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O7/c1-12-23-20(33-26-12)13-5-7-14(8-6-13)22(27)31-11-18-24-25-21(32-18)15-9-16(28-2)19(30-4)17(10-15)29-3/h5-10H,11H2,1-4H3
InChIKeyDOIAREMEEXTKOE-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.48
Rot. Bonds8

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

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 55530941) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID55530941
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOc1cc(-c2nnc(COC(=O)c3ccc(-c4nc(C)no4)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H20N4O7/c1-12-23-20(33-26-12)13-5-7-14(8-6-13)22(27)31-11-18-24-25-21(32-18)15-9-16(28-2)19(30-4)17(10-15)29-3/h5-10H,11H2,1-4H3
InChIKeyDOIAREMEEXTKOE-UHFFFAOYSA-N
XLogP3.48
TPSA131.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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 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-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55308322
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-6-carboxylate
CID 33057564
[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-(4-methylphenyl)-4-oxobutanoate
CID 45352813
[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 2-hydroxy-4-methylbenzoate
CID 7567448
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-difluorobenzoate
CID 7951432

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 55530941) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is COc1cc(-c2nnc(COC(=O)c3ccc(-c4nc(C)no4)cc3)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is DOIAREMEEXTKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-12-23-20(33-26-12)13-5-7-14(8-6-13)22(27)31-11-18-24-25-21(32-18)15-9-16(28-2)19(30-4)17(10-15)29-3/h5-10H,11H2,1-4H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 452.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 55530941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).