[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate

C21H22N2O6 — CID 9201074

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)Cc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(20-22-23-21(29-20)15-6-8-16(25-2)9-7-15)28-19(24)12-14-5-10-17(26-3)18(11-14)27-4/h5-11,13H,12H2,1-4H3/t13-/m0/s1
InChIKeyUEJIGPLIIKAGOP-ZDUSSCGKSA-N
MW398.42 g/mol
LogP3.61
Rot. Bonds8

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 9201074) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID9201074
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)Cc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(20-22-23-21(29-20)15-6-8-16(25-2)9-7-15)28-19(24)12-14-5-10-17(26-3)18(11-14)27-4/h5-11,13H,12H2,1-4H3/t13-/m0/s1
InChIKeyUEJIGPLIIKAGOP-ZDUSSCGKSA-N
XLogP3.61
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7629196
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9336180
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616478
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230887
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616510
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405510
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(3-methoxy-4-methylphenyl)acetate
CID 55459291
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 43032940
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644461

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 9201074) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(-c2nnc([C@H](C)OC(=O)Cc3ccc(OC)c(OC)c3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is UEJIGPLIIKAGOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(20-22-23-21(29-20)15-6-8-16(25-2)9-7-15)28-19(24)12-14-5-10-17(26-3)18(11-14)27-4/h5-11,13H,12H2,1-4H3/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 398.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 9201074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).