[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium

C28H36FN2O3+ — CID 59317047

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium
SMILESC[N+](C)(CCCOc1ccc(F)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C28H36FN2O3/c1-31(2,18-9-19-33-25-16-14-24(29)15-17-25)21-26-20-30-27(34-26)28(32,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,10-11,14-17,20,23,32H,4,7-9,12-13,18-19,21H2,1-2H3/q+1/t28-/m0/s1
InChIKeyWJVMLHBCUCXDDI-NDEPHWFRSA-N
MW467.61 g/mol
LogP5.68
Rot. Bonds10

About [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium (PubChem CID 59317047) has the molecular formula C28H36FN2O3+ and a molecular weight of 467.61 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium
PubChem CID59317047
Molecular FormulaC28H36FN2O3+
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium
SMILESC[N+](C)(CCCOc1ccc(F)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C28H36FN2O3/c1-31(2,18-9-19-33-25-16-14-24(29)15-17-25)21-26-20-30-27(34-26)28(32,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,10-11,14-17,20,23,32H,4,7-9,12-13,18-19,21H2,1-2H3/q+1/t28-/m0/s1
InChIKeyWJVMLHBCUCXDDI-NDEPHWFRSA-N
XLogP5.68
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.68
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'}

Analyze [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium with MolForge

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Related Compounds

CID 25003459
CID 25003459
CID 25003463
CID 25003463
CID 25004171
CID 25004171
CID 25004179
CID 25004179
CID 25004519
CID 25004519
CID 25004521
CID 25004521
CID 25004525
CID 25004525
CID 25004852
CID 25004852
CID 25004854
CID 25004854
CID 59226111
CID 59226111
CID 59226120
CID 59226120
CID 59226128
CID 59226128

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium (CID 59317047) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium is C[N+](C)(CCCOc1ccc(F)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium?
The InChIKey is WJVMLHBCUCXDDI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36FN2O3/c1-31(2,18-9-19-33-25-16-14-24(29)15-17-25)21-26-20-30-27(34-26)28(32,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,10-11,14-17,20,23,32H,4,7-9,12-13,18-19,21H2,1-2H3/q+1/t28-/m0/s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium has a molecular weight of 467.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[3-(4-fluorophenoxy)propyl]-dimethylazanium is sourced from PubChem (CID 59317047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).