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

C32H22Cl3F3N4O4 — CID 158771581

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(Cl)cc2Cl)n1Cc1ccc(F)cc1.O=c1onc(Cc2ccc(F)cc2Cl)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11Cl2FN2O2.C16H11ClF2N2O2/c17-12-4-3-11(14(18)8-12)7-15-20-23-16(22)21(15)9-10-1-5-13(19)6-2-10;17-14-8-13(19)6-3-11(14)7-15-20-23-16(22)21(15)9-10-1-4-12(18)5-2-10/h2*1-6,8H,7,9H2
InChIKeyIPXWPANEIAVTKT-UHFFFAOYSA-N
MW689.91 g/mol
LogP7.33
Rot. Bonds8

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

3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 158771581) has the molecular formula C32H22Cl3F3N4O4 and a molecular weight of 689.91 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID158771581
Molecular FormulaC32H22Cl3F3N4O4
Molecular Weight689.91 g/mol
Exact Mass688.07
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(Cl)cc2Cl)n1Cc1ccc(F)cc1.O=c1onc(Cc2ccc(F)cc2Cl)n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11Cl2FN2O2.C16H11ClF2N2O2/c17-12-4-3-11(14(18)8-12)7-15-20-23-16(22)21(15)9-10-1-5-13(19)6-2-10;17-14-8-13(19)6-3-11(14)7-15-20-23-16(22)21(15)9-10-1-4-12(18)5-2-10/h2*1-6,8H,7,9H2
InChIKeyIPXWPANEIAVTKT-UHFFFAOYSA-N
XLogP7.33
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.91
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 158771581) is 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(Cl)cc2Cl)n1Cc1ccc(F)cc1.O=c1onc(Cc2ccc(F)cc2Cl)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is IPXWPANEIAVTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O2.C16H11ClF2N2O2/c17-12-4-3-11(14(18)8-12)7-15-20-23-16(22)21(15)9-10-1-5-13(19)6-2-10;17-14-8-13(19)6-3-11(14)7-15-20-23-16(22)21(15)9-10-1-4-12(18)5-2-10/h2*1-6,8H,7,9H2.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 689.91 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158771581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).