2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium

C28H36ClN2O3+ — CID 87450720

IUPAC2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESC[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@@H](c2ccccc2O)C2CCCCC2)o1
InChIInChI=1S/C28H35ClN2O3/c1-31(2,16-17-33-20-21-12-14-23(29)15-13-21)19-24-18-30-28(34-24)27(22-8-4-3-5-9-22)25-10-6-7-11-26(25)32/h6-7,10-15,18,22,27H,3-5,8-9,16-17,19-20H2,1-2H3/p+1/t27-/m1/s1
InChIKeyWDFQPSMKOVPGCJ-HHHXNRCGSA-O
MW484.06 g/mol
LogP6.54
Rot. Bonds10

About 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium

2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium (PubChem CID 87450720) has the molecular formula C28H36ClN2O3+ and a molecular weight of 484.06 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
PubChem CID87450720
Molecular FormulaC28H36ClN2O3+
Molecular Weight484.06 g/mol
Exact Mass483.24
IUPAC Name2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESC[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@@H](c2ccccc2O)C2CCCCC2)o1
InChIInChI=1S/C28H35ClN2O3/c1-31(2,16-17-33-20-21-12-14-23(29)15-13-21)19-24-18-30-28(34-24)27(22-8-4-3-5-9-22)25-10-6-7-11-26(25)32/h6-7,10-15,18,22,27H,3-5,8-9,16-17,19-20H2,1-2H3/p+1/t27-/m1/s1
InChIKeyWDFQPSMKOVPGCJ-HHHXNRCGSA-O
XLogP6.54
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium (CID 87450720) is 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium is C[N+](C)(CCOCc1ccc(Cl)cc1)Cc1cnc([C@@H](c2ccccc2O)C2CCCCC2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The InChIKey is WDFQPSMKOVPGCJ-HHHXNRCGSA-O. The full InChI is InChI=1S/C28H35ClN2O3/c1-31(2,16-17-33-20-21-12-14-23(29)15-13-21)19-24-18-30-28(34-24)27(22-8-4-3-5-9-22)25-10-6-7-11-26(25)32/h6-7,10-15,18,22,27H,3-5,8-9,16-17,19-20H2,1-2H3/p+1/t27-/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium has a molecular weight of 484.06 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium is sourced from PubChem (CID 87450720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).