1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C21H22ClFN2O3 — CID 92713093

IUPAC1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2c(F)cccc2Cl)O[C@H]1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-13(26)25-18(12-27-15-10-8-14(9-11-15)21(2,3)4)28-20(24-25)19-16(22)6-5-7-17(19)23/h5-11,18H,12H2,1-4H3/t18-/m0/s1
InChIKeySVRTXXJUGDAHMJ-SFHVURJKSA-N
MW404.87 g/mol
LogP4.72
Rot. Bonds4

About 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 92713093) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID92713093
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2c(F)cccc2Cl)O[C@H]1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-13(26)25-18(12-27-15-10-8-14(9-11-15)21(2,3)4)28-20(24-25)19-16(22)6-5-7-17(19)23/h5-11,18H,12H2,1-4H3/t18-/m0/s1
InChIKeySVRTXXJUGDAHMJ-SFHVURJKSA-N
XLogP4.72
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 92713093) is 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2c(F)cccc2Cl)O[C@H]1COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is SVRTXXJUGDAHMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-13(26)25-18(12-27-15-10-8-14(9-11-15)21(2,3)4)28-20(24-25)19-16(22)6-5-7-17(19)23/h5-11,18H,12H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 404.87 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-tert-butylphenoxy)methyl]-5-(2-chloro-6-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92713093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).