4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one

C17H13ClN2O3 — CID 1435041

IUPAC4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one
SMILESCc1ccc(-c2noc(=O)n2CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN2O3/c1-11-2-4-13(5-3-11)16-19-23-17(22)20(16)10-15(21)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3
InChIKeyIORLNVKEVZXDKC-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.35
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one

4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one (PubChem CID 1435041) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one
PubChem CID1435041
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one
SMILESCc1ccc(-c2noc(=O)n2CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN2O3/c1-11-2-4-13(5-3-11)16-19-23-17(22)20(16)10-15(21)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3
InChIKeyIORLNVKEVZXDKC-UHFFFAOYSA-N
XLogP3.35
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one (CID 1435041) is 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one is Cc1ccc(-c2noc(=O)n2CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is IORLNVKEVZXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11-2-4-13(5-3-11)16-19-23-17(22)20(16)10-15(21)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one?
4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 328.76 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 1435041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).