[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate

C19H17ClN2O3 — CID 8522651

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1
InChIInChI=1S/C19H17ClN2O3/c1-13(14-5-3-2-4-6-14)11-18(23)24-12-17-21-19(22-25-17)15-7-9-16(20)10-8-15/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyNVHMTKRGNWPCCN-ZDUSSCGKSA-N
MW356.81 g/mol
LogP4.63
Rot. Bonds6

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate (PubChem CID 8522651) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
PubChem CID8522651
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1
InChIInChI=1S/C19H17ClN2O3/c1-13(14-5-3-2-4-6-14)11-18(23)24-12-17-21-19(22-25-17)15-7-9-16(20)10-8-15/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyNVHMTKRGNWPCCN-ZDUSSCGKSA-N
XLogP4.63
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-phenylsulfanylpropanoate
CID 8569046
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 8521021
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenyl)acetate
CID 39803357
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-acetamidophenyl)acetate
CID 8671553
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 43102262
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-ethoxyphenoxy)acetate
CID 8522826
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate (CID 8522651) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate is C[C@@H](CC(=O)OCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate?
The InChIKey is NVHMTKRGNWPCCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-13(14-5-3-2-4-6-14)11-18(23)24-12-17-21-19(22-25-17)15-7-9-16(20)10-8-15/h2-10,13H,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate has a molecular weight of 356.81 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate is sourced from PubChem (CID 8522651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).