2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium

C27H34ClN2O3+ — CID 143732101

IUPAC2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium
SMILESC[NH+](CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C27H33ClN2O3/c1-30(16-17-32-20-21-12-14-24(28)15-13-21)19-25-18-29-26(33-25)27(31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2,4-5,8-9,12-15,18,23,31H,3,6-7,10-11,16-17,19-20H2,1H3/p+1/t27-/m0/s1
InChIKeyDVTFMSRFOBUQEC-MHZLTWQESA-O
MW470.03 g/mol
LogP4.38
Rot. Bonds10

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

2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium (PubChem CID 143732101) has the molecular formula C27H34ClN2O3+ and a molecular weight of 470.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium
PubChem CID143732101
Molecular FormulaC27H34ClN2O3+
Molecular Weight470.03 g/mol
Exact Mass469.23
IUPAC Name2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium
SMILESC[NH+](CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C27H33ClN2O3/c1-30(16-17-32-20-21-12-14-24(28)15-13-21)19-25-18-29-26(33-25)27(31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2,4-5,8-9,12-15,18,23,31H,3,6-7,10-11,16-17,19-20H2,1H3/p+1/t27-/m0/s1
InChIKeyDVTFMSRFOBUQEC-MHZLTWQESA-O
XLogP4.38
TPSA59.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.03
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium (CID 143732101) is 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium is C[NH+](CCOCc1ccc(Cl)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium?
The InChIKey is DVTFMSRFOBUQEC-MHZLTWQESA-O. The full InChI is InChI=1S/C27H33ClN2O3/c1-30(16-17-32-20-21-12-14-24(28)15-13-21)19-25-18-29-26(33-25)27(31,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2,4-5,8-9,12-15,18,23,31H,3,6-7,10-11,16-17,19-20H2,1H3/p+1/t27-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium?
2-[(4-chlorophenyl)methoxy]ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium has a molecular weight of 470.03 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 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-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-methylazanium is sourced from PubChem (CID 143732101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).