4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C16H12ClFN2O2 — CID 135368835

IUPAC4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C16H12ClFN2O2/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyYEUFNPMBRKWWNU-UHFFFAOYSA-N
MW318.74 g/mol
LogP3.27
Rot. Bonds4

About 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135368835) has the molecular formula C16H12ClFN2O2 and a molecular weight of 318.74 g/mol. Its IUPAC name is 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135368835
Molecular FormulaC16H12ClFN2O2
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Name4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C16H12ClFN2O2/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyYEUFNPMBRKWWNU-UHFFFAOYSA-N
XLogP3.27
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1435061
CID 1435061
CID 135368836
CID 135368836
CID 135368859
CID 135368859
CID 135369013
CID 135369013
CID 135369052
CID 135369052
CID 135371039
CID 135371039
CID 142465565
CID 142465565
CID 142465585
CID 142465585
CID 1435059
CID 1435059
CID 18735297
CID 18735297
CID 135368832
CID 135368832
CID 135368833
CID 135368833

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135368835) is 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is YEUFNPMBRKWWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 318.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).