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

C17H14ClFN2O2 — CID 135368871

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one
SMILESCC(c1ccccc1)n1c(Cc2c(F)cccc2Cl)noc1=O
InChIInChI=1S/C17H14ClFN2O2/c1-11(12-6-3-2-4-7-12)21-16(20-23-17(21)22)10-13-14(18)8-5-9-15(13)19/h2-9,11H,10H2,1H3
InChIKeyCOFWYYCDPIATSR-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.83
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one (PubChem CID 135368871) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one
PubChem CID135368871
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one
SMILESCC(c1ccccc1)n1c(Cc2c(F)cccc2Cl)noc1=O
InChIInChI=1S/C17H14ClFN2O2/c1-11(12-6-3-2-4-7-12)21-16(20-23-17(21)22)10-13-14(18)8-5-9-15(13)19/h2-9,11H,10H2,1H3
InChIKeyCOFWYYCDPIATSR-UHFFFAOYSA-N
XLogP3.83
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chloro-phenyl)-4-(4-fluoro-benzyl)-4H-[1,2,4]oxadiazol-5-one
CID 1435061
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368836
3-[(2-Chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one
CID 135369013
3-[(2-Chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 135371039
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one
CID 142465565
3-[(2,4-Dichlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465585
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[(4,4-difluoro-2-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one
CID 172456259
3-(4-Chlorophenyl)-4-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 1435059
4-(2-Chlorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydroimidazole-1-carboxamide
CID 18735297
4-(2-chloro-5-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 59656617
4-But-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368832
4-[(2,3-Dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368834

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one (CID 135368871) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one is CC(c1ccccc1)n1c(Cc2c(F)cccc2Cl)noc1=O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is COFWYYCDPIATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-11(12-6-3-2-4-7-12)21-16(20-23-17(21)22)10-13-14(18)8-5-9-15(13)19/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 332.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(1-phenylethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).