5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole

C22H15Cl3N2O2 — CID 19326649

IUPAC5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
SMILESCc1cc(Cl)ccc1OCc1cccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)c1
InChIInChI=1S/C22H15Cl3N2O2/c1-13-9-16(23)6-8-20(13)28-12-14-3-2-4-15(10-14)22-26-21(27-29-22)18-7-5-17(24)11-19(18)25/h2-11H,12H2,1H3
InChIKeyWDTJZGNNWLYBOB-UHFFFAOYSA-N
MW445.73 g/mol
LogP7.25
Rot. Bonds5

About 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole

5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole (PubChem CID 19326649) has the molecular formula C22H15Cl3N2O2 and a molecular weight of 445.73 g/mol. Its IUPAC name is 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
PubChem CID19326649
Molecular FormulaC22H15Cl3N2O2
Molecular Weight445.73 g/mol
Exact Mass444.02
IUPAC Name5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
SMILESCc1cc(Cl)ccc1OCc1cccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)c1
InChIInChI=1S/C22H15Cl3N2O2/c1-13-9-16(23)6-8-20(13)28-12-14-3-2-4-15(10-14)22-26-21(27-29-22)18-7-5-17(24)11-19(18)25/h2-11H,12H2,1H3
InChIKeyWDTJZGNNWLYBOB-UHFFFAOYSA-N
XLogP7.25
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 19334480
5-(3-bromophenyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326705
3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole
CID 19332577
3-(2,4-dichlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 19326650
3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 11290188
5-(5-chloro-2-phenylmethoxyphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8813218
5-[(4-chloro-2-methylphenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1484373
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658
5-[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326589
5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326479
3-(2,4-dichlorophenyl)-5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazole
CID 19326503
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole (CID 19326649) is 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole is Cc1cc(Cl)ccc1OCc1cccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)c1.
What is the InChIKey of 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
The InChIKey is WDTJZGNNWLYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O2/c1-13-9-16(23)6-8-20(13)28-12-14-3-2-4-15(10-14)22-26-21(27-29-22)18-7-5-17(24)11-19(18)25/h2-11H,12H2,1H3.
What are the key properties of 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole?
5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole has a molecular weight of 445.73 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19326649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).