2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol

C16H14Cl3N2O2+ — CID 87200629

IUPAC2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol
SMILESC[N+]1(Cc2ccc(Cl)cc2)C=NC(c2cc(Cl)c(O)c(Cl)c2)O1
InChIInChI=1S/C16H13Cl3N2O2/c1-21(8-10-2-4-12(17)5-3-10)9-20-16(23-21)11-6-13(18)15(22)14(19)7-11/h2-7,9,16H,8H2,1H3/p+1
InChIKeyNYLVQRUWZLINFZ-UHFFFAOYSA-O
MW372.66 g/mol
LogP4.97
Rot. Bonds3

About 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol

2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol (PubChem CID 87200629) has the molecular formula C16H14Cl3N2O2+ and a molecular weight of 372.66 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol
PubChem CID87200629
Molecular FormulaC16H14Cl3N2O2+
Molecular Weight372.66 g/mol
Exact Mass371.01
IUPAC Name2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol
SMILESC[N+]1(Cc2ccc(Cl)cc2)C=NC(c2cc(Cl)c(O)c(Cl)c2)O1
InChIInChI=1S/C16H13Cl3N2O2/c1-21(8-10-2-4-12(17)5-3-10)9-20-16(23-21)11-6-13(18)15(22)14(19)7-11/h2-7,9,16H,8H2,1H3/p+1
InChIKeyNYLVQRUWZLINFZ-UHFFFAOYSA-O
XLogP4.97
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol (CID 87200629) is 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol is C[N+]1(Cc2ccc(Cl)cc2)C=NC(c2cc(Cl)c(O)c(Cl)c2)O1.
What is the InChIKey of 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol?
The InChIKey is NYLVQRUWZLINFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13Cl3N2O2/c1-21(8-10-2-4-12(17)5-3-10)9-20-16(23-21)11-6-13(18)15(22)14(19)7-11/h2-7,9,16H,8H2,1H3/p+1.
What are the key properties of 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol?
2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol has a molecular weight of 372.66 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-[(4-chlorophenyl)methyl]-2-methyl-5H-1,2,4-oxadiazol-2-ium-5-yl]phenol is sourced from PubChem (CID 87200629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).