3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one

C13H9ClN2O3 — CID 47126497

IUPAC3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccco2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O3/c14-10-5-3-9(4-6-10)8-16-13(17)19-12(15-16)11-2-1-7-18-11/h1-7H,8H2
InChIKeyKVAOYVPAOWKPAL-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.80
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one

3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one (PubChem CID 47126497) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
PubChem CID47126497
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccco2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O3/c14-10-5-3-9(4-6-10)8-16-13(17)19-12(15-16)11-2-1-7-18-11/h1-7H,8H2
InChIKeyKVAOYVPAOWKPAL-UHFFFAOYSA-N
XLogP2.80
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
CID 47449005
2-[[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]benzonitrile
CID 17407847
5-(furan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
CID 47145770
5-(furan-2-yl)-3-(2-thiophen-2-ylethyl)-1,3,4-oxadiazol-2-one
CID 75446474
5-(furan-2-yl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134010518
5-(furan-2-yl)-3-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 71898564
2-[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-(3-methylbutan-2-yl)acetamide
CID 47126529
N-carbamoyl-2-[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 47126523
5-(furan-2-yl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-one
CID 17407849
5-(furan-2-yl)-3-(oxolan-2-ylmethyl)-1,3,4-oxadiazol-2-one
CID 71900988
methyl 5-[[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]-3-methylfuran-2-carboxylate
CID 71976926
5-(furan-2-yl)-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 111476514

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one (CID 47126497) is 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccco2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one?
The InChIKey is KVAOYVPAOWKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-10-5-3-9(4-6-10)8-16-13(17)19-12(15-16)11-2-1-7-18-11/h1-7H,8H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one?
3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one has a molecular weight of 276.68 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 47126497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).