2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide

C26H32BrClN2O3 — CID 25005584

IUPAC2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide
SMILESC[N+](C)(CCOc1ccc(Cl)cc1)Cc1cnc(C(O)(c2ccccc2)C2CCCC2)o1.[Br-]
InChIInChI=1S/C26H32ClN2O3.BrH/c1-29(2,16-17-31-23-14-12-22(27)13-15-23)19-24-18-28-25(32-24)26(30,21-10-6-7-11-21)20-8-4-3-5-9-20;/h3-5,8-9,12-15,18,21,30H,6-7,10-11,16-17,19H2,1-2H3;1H/q+1;/p-1
InChIKeyUFDUYRVRDOPIAU-UHFFFAOYSA-M
MW535.91 g/mol
LogP2.41
Rot. Bonds9

About 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide

2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide (PubChem CID 25005584) has the molecular formula C26H32BrClN2O3 and a molecular weight of 535.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide
PubChem CID25005584
Molecular FormulaC26H32BrClN2O3
Molecular Weight535.91 g/mol
Exact Mass534.13
IUPAC Name2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide
SMILESC[N+](C)(CCOc1ccc(Cl)cc1)Cc1cnc(C(O)(c2ccccc2)C2CCCC2)o1.[Br-]
InChIInChI=1S/C26H32ClN2O3.BrH/c1-29(2,16-17-31-23-14-12-22(27)13-15-23)19-24-18-28-25(32-24)26(30,21-10-6-7-11-21)20-8-4-3-5-9-20;/h3-5,8-9,12-15,18,21,30H,6-7,10-11,16-17,19H2,1-2H3;1H/q+1;/p-1
InChIKeyUFDUYRVRDOPIAU-UHFFFAOYSA-M
XLogP2.41
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.91
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide?
The IUPAC name of 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide (CID 25005584) is 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide is C[N+](C)(CCOc1ccc(Cl)cc1)Cc1cnc(C(O)(c2ccccc2)C2CCCC2)o1.[Br-].
What is the InChIKey of 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide?
The InChIKey is UFDUYRVRDOPIAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32ClN2O3.BrH/c1-29(2,16-17-31-23-14-12-22(27)13-15-23)19-24-18-28-25(32-24)26(30,21-10-6-7-11-21)20-8-4-3-5-9-20;/h3-5,8-9,12-15,18,21,30H,6-7,10-11,16-17,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide?
2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide has a molecular weight of 535.91 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide is sourced from PubChem (CID 25005584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).