[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate

C20H20N2O3 — CID 9417290

IUPAC[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
SMILESCc1ccc(-c2nnc([C@@H](C)OC(=O)c3cccc(C)c3C)o2)cc1
InChIInChI=1S/C20H20N2O3/c1-12-8-10-16(11-9-12)19-22-21-18(25-19)15(4)24-20(23)17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3/t15-/m1/s1
InChIKeyMKSKMZMSIFTKJE-OAHLLOKOSA-N
MW336.39 g/mol
LogP4.58
Rot. Bonds4

About [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate

[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate (PubChem CID 9417290) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
PubChem CID9417290
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
SMILESCc1ccc(-c2nnc([C@@H](C)OC(=O)c3cccc(C)c3C)o2)cc1
InChIInChI=1S/C20H20N2O3/c1-12-8-10-16(11-9-12)19-22-21-18(25-19)15(4)24-20(23)17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3/t15-/m1/s1
InChIKeyMKSKMZMSIFTKJE-OAHLLOKOSA-N
XLogP4.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-hydroxy-3-methoxybenzoate
CID 46824784
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloropyridine-3-carboxylate
CID 46824119
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-oxopropylsulfanyl)benzoate
CID 8600904
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate
CID 18277672
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-acetamido-3-methylbenzoate
CID 30603830
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate?
The IUPAC name of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate (CID 9417290) is [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate is Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3cccc(C)c3C)o2)cc1.
What is the InChIKey of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate?
The InChIKey is MKSKMZMSIFTKJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-8-10-16(11-9-12)19-22-21-18(25-19)15(4)24-20(23)17-7-5-6-13(2)14(17)3/h5-11,15H,1-4H3/t15-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate?
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 9417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).