[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate

C18H15ClN2O3 — CID 9413145

IUPAC[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
SMILESCc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-11-3-5-13(6-4-11)17-21-20-16(24-17)12(2)23-18(22)14-7-9-15(19)10-8-14/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyFCSUXGVPVODQEH-LBPRGKRZSA-N
MW342.78 g/mol
LogP4.62
Rot. Bonds4

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

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate (PubChem CID 9413145) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
PubChem CID9413145
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
SMILESCc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H15ClN2O3/c1-11-3-5-13(6-4-11)17-21-20-16(24-17)12(2)23-18(22)14-7-9-15(19)10-8-14/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyFCSUXGVPVODQEH-LBPRGKRZSA-N
XLogP4.62
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.62
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 4-(hydroxymethyl)benzoate
CID 47009407
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
CID 9417146
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55390571
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913744
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloropyridine-3-carboxylate
CID 46824119
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927123
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 55546332

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate?
The IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate (CID 9413145) is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate?
The canonical SMILES for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate is Cc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate?
The InChIKey is FCSUXGVPVODQEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11-3-5-13(6-4-11)17-21-20-16(24-17)12(2)23-18(22)14-7-9-15(19)10-8-14/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate?
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate has a molecular weight of 342.78 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate is sourced from PubChem (CID 9413145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).