2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol

C31H44N2O5 — CID 57228738

IUPAC2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESCOc1c(C(C)(C)C)cc(-c2nc(CCOc3ccc(CN(CCO)CCO)cc3)co2)cc1C(C)(C)C
InChIInChI=1S/C31H44N2O5/c1-30(2,3)26-18-23(19-27(28(26)36-7)31(4,5)6)29-32-24(21-38-29)12-17-37-25-10-8-22(9-11-25)20-33(13-15-34)14-16-35/h8-11,18-19,21,34-35H,12-17,20H2,1-7H3
InChIKeyPIOLTKBHSIWMBB-UHFFFAOYSA-N
MW524.70 g/mol
LogP5.35
Rot. Bonds12

About 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol

2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 57228738) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID57228738
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESCOc1c(C(C)(C)C)cc(-c2nc(CCOc3ccc(CN(CCO)CCO)cc3)co2)cc1C(C)(C)C
InChIInChI=1S/C31H44N2O5/c1-30(2,3)26-18-23(19-27(28(26)36-7)31(4,5)6)29-32-24(21-38-29)12-17-37-25-10-8-22(9-11-25)20-33(13-15-34)14-16-35/h8-11,18-19,21,34-35H,12-17,20H2,1-7H3
InChIKeyPIOLTKBHSIWMBB-UHFFFAOYSA-N
XLogP5.35
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol with MolForge

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Related Compounds

2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride
CID 135853158
N-[[2-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
CID 67554465
2,6-ditert-butyl-4-[4-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol
CID 135725033
N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
CID 54398589
2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol
CID 135725145
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl-(2-methoxyethyl)amino]ethanol
CID 111103117
2-(2-tert-butylphenyl)-4-[2-(4-methylphenoxy)ethyl]-1,3-oxazole
CID 18515879
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl-(2-hydroxyethyl)amino]ethanol
CID 62021325
2-[acetyl-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-phenylacetic acid
CID 142216313
2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethanol
CID 18515724
4-[2-[3-(bromomethyl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 18617241
2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride
CID 135725116

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol (CID 57228738) is 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol is COc1c(C(C)(C)C)cc(-c2nc(CCOc3ccc(CN(CCO)CCO)cc3)co2)cc1C(C)(C)C.
What is the InChIKey of 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is PIOLTKBHSIWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-30(2,3)26-18-23(19-27(28(26)36-7)31(4,5)6)29-32-24(21-38-29)12-17-37-25-10-8-22(9-11-25)20-33(13-15-34)14-16-35/h8-11,18-19,21,34-35H,12-17,20H2,1-7H3.
What are the key properties of 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol?
2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 524.70 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 57228738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).