5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

C18H15Cl3N2O2 — CID 14675768

IUPAC5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(C(Cl)c2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C18H15Cl3N2O2/c1-10(2)24-12-8-6-11(7-9-12)16(21)18-22-17(23-25-18)15-13(19)4-3-5-14(15)20/h3-10,16H,1-2H3
InChIKeyPJHUMBCPROMUKU-UHFFFAOYSA-N
MW397.69 g/mol
LogP6.16
Rot. Bonds5

About 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole (PubChem CID 14675768) has the molecular formula C18H15Cl3N2O2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
PubChem CID14675768
Molecular FormulaC18H15Cl3N2O2
Molecular Weight397.69 g/mol
Exact Mass396.02
IUPAC Name5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(C(Cl)c2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C18H15Cl3N2O2/c1-10(2)24-12-8-6-11(7-9-12)16(21)18-22-17(23-25-18)15-13(19)4-3-5-14(15)20/h3-10,16H,1-2H3
InChIKeyPJHUMBCPROMUKU-UHFFFAOYSA-N
XLogP6.16
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methylbenzene
CID 107099070
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
5-[(4-butan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 14675717
1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
CID 63432827
[(2,6-dichlorophenyl)-(4-propan-2-yloxyphenyl)methyl]hydrazine
CID 105304128
3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 115565461
5-[(1R)-1-(4-bromophenoxy)ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1294361
1-(3-chloro-2-pyridinyl)-N-methyl-1-(4-propan-2-yloxyphenyl)methanamine
CID 103444188
2-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-4-methylbenzene
CID 106862927
3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-amine
CID 2726389
3-(4-chlorophenyl)-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazole
CID 3159112
1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217227

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole (CID 14675768) is 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole is CC(C)Oc1ccc(C(Cl)c2nc(-c3c(Cl)cccc3Cl)no2)cc1.
What is the InChIKey of 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The InChIKey is PJHUMBCPROMUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2/c1-10(2)24-12-8-6-11(7-9-12)16(21)18-22-17(23-25-18)15-13(19)4-3-5-14(15)20/h3-10,16H,1-2H3.
What are the key properties of 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole has a molecular weight of 397.69 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-propan-2-yloxyphenyl)methyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 14675768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).