2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride

C29H42Cl2N2O3 — CID 135725116

IUPAC2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride
SMILESCCNC.Cc1ccc(OCCc2coc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)c(Cl)c1.Cl
InChIInChI=1S/C26H32ClNO3.C3H9N.ClH/c1-16-8-9-22(21(27)12-16)30-11-10-18-15-31-24(28-18)17-13-19(25(2,3)4)23(29)20(14-17)26(5,6)7;1-3-4-2;/h8-9,12-15,29H,10-11H2,1-7H3;4H,3H2,1-2H3;1H
InChIKeyLDENSGWZEHSLST-UHFFFAOYSA-N
MW537.57 g/mol
LogP7.87
Rot. Bonds6

About 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride

2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride (PubChem CID 135725116) has the molecular formula C29H42Cl2N2O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride
PubChem CID135725116
Molecular FormulaC29H42Cl2N2O3
Molecular Weight537.57 g/mol
Exact Mass536.26
IUPAC Name2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride
SMILESCCNC.Cc1ccc(OCCc2coc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)c(Cl)c1.Cl
InChIInChI=1S/C26H32ClNO3.C3H9N.ClH/c1-16-8-9-22(21(27)12-16)30-11-10-18-15-31-24(28-18)17-13-19(25(2,3)4)23(29)20(14-17)26(5,6)7;1-3-4-2;/h8-9,12-15,29H,10-11H2,1-7H3;4H,3H2,1-2H3;1H
InChIKeyLDENSGWZEHSLST-UHFFFAOYSA-N
XLogP7.87
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol
CID 139893607
2,6-ditert-butyl-4-[4-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol
CID 135725033
2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol
CID 135725145
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile
CID 135725108
N-[[2-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
CID 67554465
2-(2-tert-butylphenyl)-4-[2-(4-methylphenoxy)ethyl]-1,3-oxazole
CID 18515879
3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24668715
2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 57228738
N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
CID 2261894
2-(4-methylphenyl)-4-[(2-propoxyphenoxy)methyl]-1,3-oxazole
CID 55542490
5-[(2-chloro-4-methylphenoxy)methyl]-N-ethylpyrazin-2-amine
CID 103059015
2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 136694940

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride (CID 135725116) is 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride is CCNC.Cc1ccc(OCCc2coc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)c(Cl)c1.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride?
The InChIKey is LDENSGWZEHSLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO3.C3H9N.ClH/c1-16-8-9-22(21(27)12-16)30-11-10-18-15-31-24(28-18)17-13-19(25(2,3)4)23(29)20(14-17)26(5,6)7;1-3-4-2;/h8-9,12-15,29H,10-11H2,1-7H3;4H,3H2,1-2H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride?
2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride has a molecular weight of 537.57 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride is sourced from PubChem (CID 135725116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).