[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate

C18H14ClFN2O4 — CID 9342995

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(F)cc3Cl)o2)cc1
InChIInChI=1S/C18H14ClFN2O4/c1-10(25-18(23)14-8-5-12(20)9-15(14)19)16-21-22-17(26-16)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3/t10-/m0/s1
InChIKeyMXGLSXXLMXVOEL-JTQLQIEISA-N
MW376.77 g/mol
LogP4.46
Rot. Bonds5

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate (PubChem CID 9342995) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
PubChem CID9342995
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(F)cc3Cl)o2)cc1
InChIInChI=1S/C18H14ClFN2O4/c1-10(25-18(23)14-8-5-12(20)9-15(14)19)16-21-22-17(26-16)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3/t10-/m0/s1
InChIKeyMXGLSXXLMXVOEL-JTQLQIEISA-N
XLogP4.46
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate with MolForge

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chloro-4-fluorobenzoate
CID 8937352
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate
CID 8837639
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-6-fluorobenzoate
CID 18201015
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644714
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644708
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethoxybenzoate
CID 9203464
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18207076
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate (CID 9342995) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate is COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(F)cc3Cl)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is MXGLSXXLMXVOEL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-10(25-18(23)14-8-5-12(20)9-15(14)19)16-21-22-17(26-16)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 376.77 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 9342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).