[5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate

C27H34ClN3O3 — CID 24857270

IUPAC[5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate
SMILESC[N+](C)(CCOCc1ccc(Cl)cc1)Cc1nc(C([O-])(c2ccccc2)C2CCCCC2)no1
InChIInChI=1S/C27H34ClN3O3/c1-31(2,17-18-33-20-21-13-15-24(28)16-14-21)19-25-29-26(30-34-25)27(32,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23H,4,7-8,11-12,17-20H2,1-2H3
InChIKeyMOTJXBNEYVQWAB-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.70
Rot. Bonds10

About [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate

[5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate (PubChem CID 24857270) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate.

Molecular Properties

Compound Name[5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate
PubChem CID24857270
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name[5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate
SMILESC[N+](C)(CCOCc1ccc(Cl)cc1)Cc1nc(C([O-])(c2ccccc2)C2CCCCC2)no1
InChIInChI=1S/C27H34ClN3O3/c1-31(2,17-18-33-20-21-13-15-24(28)16-14-21)19-25-29-26(30-34-25)27(32,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23H,4,7-8,11-12,17-20H2,1-2H3
InChIKeyMOTJXBNEYVQWAB-UHFFFAOYSA-N
XLogP4.70
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate?
The IUPAC name of [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate (CID 24857270) is [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate.
What is the SMILES notation for [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate?
The canonical SMILES for [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate is C[N+](C)(CCOCc1ccc(Cl)cc1)Cc1nc(C([O-])(c2ccccc2)C2CCCCC2)no1.
What is the InChIKey of [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate?
The InChIKey is MOTJXBNEYVQWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-31(2,17-18-33-20-21-13-15-24(28)16-14-21)19-25-29-26(30-34-25)27(32,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23H,4,7-8,11-12,17-20H2,1-2H3.
What are the key properties of [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate?
[5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate has a molecular weight of 484.04 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[(4-chlorophenyl)methoxy]ethyl-dimethylazaniumyl]methyl]-1,2,4-oxadiazol-3-yl]-cyclohexyl-phenylmethanolate is sourced from PubChem (CID 24857270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).