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

C20H20N2O3 — CID 7629196

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc1C
InChIInChI=1S/C20H20N2O3/c1-13-9-10-16(11-14(13)2)12-18(23)24-15(3)19-21-22-20(25-19)17-7-5-4-6-8-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyXVBCTFDMEVWPKZ-HNNXBMFYSA-N
MW336.39 g/mol
LogP4.20
Rot. Bonds5

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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 7629196) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID7629196
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc1C
InChIInChI=1S/C20H20N2O3/c1-13-9-10-16(11-14(13)2)12-18(23)24-15(3)19-21-22-20(25-19)17-7-5-4-6-8-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyXVBCTFDMEVWPKZ-HNNXBMFYSA-N
XLogP4.20
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7630670
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201074
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,6-dichlorophenyl)acetate
CID 7604320
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8955343
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616510
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(3-methoxy-4-methylphenyl)acetate
CID 55459291
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8955052
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-chlorophenyl)propanoate
CID 31012201
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7604007
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7604545
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7628188

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate (CID 7629196) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc1C.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is XVBCTFDMEVWPKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-9-10-16(11-14(13)2)12-18(23)24-15(3)19-21-22-20(25-19)17-7-5-4-6-8-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 336.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 7629196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).