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

C14H12ClN3O4 — CID 167827656

IUPAC4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one
SMILESCOCc1noc(=O)n1Cc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H12ClN3O4/c1-20-8-12-17-22-14(19)18(12)7-13-16-6-11(21-13)9-2-4-10(15)5-3-9/h2-6H,7-8H2,1H3
InChIKeyMTNSIUPTNNOUPC-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.34
Rot. Bonds5

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

4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one (PubChem CID 167827656) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one
PubChem CID167827656
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one
SMILESCOCc1noc(=O)n1Cc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H12ClN3O4/c1-20-8-12-17-22-14(19)18(12)7-13-16-6-11(21-13)9-2-4-10(15)5-3-9/h2-6H,7-8H2,1H3
InChIKeyMTNSIUPTNNOUPC-UHFFFAOYSA-N
XLogP2.34
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one (CID 167827656) is 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one is COCc1noc(=O)n1Cc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is MTNSIUPTNNOUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-20-8-12-17-22-14(19)18(12)7-13-16-6-11(21-13)9-2-4-10(15)5-3-9/h2-6H,7-8H2,1H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 321.72 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167827656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).