[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C22H20N2O4 — CID 8955343

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)coc2c1C
InChIInChI=1S/C22H20N2O4/c1-13-9-10-18-17(12-26-20(18)14(13)2)11-19(25)27-15(3)21-23-24-22(28-21)16-7-5-4-6-8-16/h4-10,12,15H,11H2,1-3H3/t15-/m0/s1
InChIKeyOEJYVSKQPLPKDP-HNNXBMFYSA-N
MW376.41 g/mol
LogP4.95
Rot. Bonds5

About [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 8955343) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID8955343
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)coc2c1C
InChIInChI=1S/C22H20N2O4/c1-13-9-10-18-17(12-26-20(18)14(13)2)11-19(25)27-15(3)21-23-24-22(28-21)16-7-5-4-6-8-16/h4-10,12,15H,11H2,1-3H3/t15-/m0/s1
InChIKeyOEJYVSKQPLPKDP-HNNXBMFYSA-N
XLogP4.95
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617689
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7629196
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7604007
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,6-dichlorophenyl)acetate
CID 7604320
(2-methoxyphenyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8778381
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616510
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-chlorophenyl)propanoate
CID 31012201
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8955052

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 8955343) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)coc2c1C.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is OEJYVSKQPLPKDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-9-10-18-17(12-26-20(18)14(13)2)11-19(25)27-15(3)21-23-24-22(28-21)16-7-5-4-6-8-16/h4-10,12,15H,11H2,1-3H3/t15-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 376.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8955343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).