2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol

C28H36N2O3 — CID 135725145

IUPAC2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(CCOc3ccc4c(c3)CCNC4)co2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H36N2O3/c1-27(2,3)23-14-20(15-24(25(23)31)28(4,5)6)26-30-21(17-33-26)10-12-32-22-8-7-19-16-29-11-9-18(19)13-22/h7-8,13-15,17,29,31H,9-12,16H2,1-6H3
InChIKeyVQQUUKAHWRCJLZ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.91
Rot. Bonds5

About 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol

2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol (PubChem CID 135725145) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol
PubChem CID135725145
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(CCOc3ccc4c(c3)CCNC4)co2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H36N2O3/c1-27(2,3)23-14-20(15-24(25(23)31)28(4,5)6)26-30-21(17-33-26)10-12-32-22-8-7-19-16-29-11-9-18(19)13-22/h7-8,13-15,17,29,31H,9-12,16H2,1-6H3
InChIKeyVQQUUKAHWRCJLZ-UHFFFAOYSA-N
XLogP5.91
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-ditert-butyl-4-[4-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol
CID 135725033
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-oxazol-4-yl]propanenitrile
CID 135725108
2,6-ditert-butyl-4-[4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3-oxazol-2-yl]phenol;N-methylethanamine;hydrochloride
CID 135725116
2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol
CID 139893607
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-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
CID 67554465
2-methylsulfonyl-1-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethanone
CID 59093125
2-[2-(methoxymethyl)-4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 23589987
calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)
CID 139844539
potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139844538
2-[(1S)-5-[3-[4-(4-ethyl-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67018951
5-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-1H-pyrazole
CID 82089026

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol (CID 135725145) is 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc(CCOc3ccc4c(c3)CCNC4)co2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol?
The InChIKey is VQQUUKAHWRCJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-27(2,3)23-14-20(15-24(25(23)31)28(4,5)6)26-30-21(17-33-26)10-12-32-22-8-7-19-16-29-11-9-18(19)13-22/h7-8,13-15,17,29,31H,9-12,16H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol?
2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol has a molecular weight of 448.61 g/mol, XLogP of 5.91, 5 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-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol is sourced from PubChem (CID 135725145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).