4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol

C37H47N3O3 — CID 132539119

IUPAC4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol
SMILESCN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1
InChIInChI=1S/C37H47N3O3/c1-36(2,3)29-23-27(24-30(33(29)41)37(4,5)6)32(26-14-16-28(17-15-26)39(7)8)34-38-31(22-25-12-10-9-11-13-25)35(43-34)40-18-20-42-21-19-40/h9-17,23-24,32,41H,18-22H2,1-8H3
InChIKeyLRPOUXCYPNZQJF-UHFFFAOYSA-N
MW581.80 g/mol
LogP7.65
Rot. Bonds7

About 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol

4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol (PubChem CID 132539119) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol
PubChem CID132539119
Molecular FormulaC37H47N3O3
Molecular Weight581.80 g/mol
Exact Mass581.36
IUPAC Name4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol
SMILESCN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1
InChIInChI=1S/C37H47N3O3/c1-36(2,3)29-23-27(24-30(33(29)41)37(4,5)6)32(26-14-16-28(17-15-26)39(7)8)34-38-31(22-25-12-10-9-11-13-25)35(43-34)40-18-20-42-21-19-40/h9-17,23-24,32,41H,18-22H2,1-8H3
InChIKeyLRPOUXCYPNZQJF-UHFFFAOYSA-N
XLogP7.65
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol (CID 132539119) is 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol is CN(C)c1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1.
What is the InChIKey of 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol?
The InChIKey is LRPOUXCYPNZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O3/c1-36(2,3)29-23-27(24-30(33(29)41)37(4,5)6)32(26-14-16-28(17-15-26)39(7)8)34-38-31(22-25-12-10-9-11-13-25)35(43-34)40-18-20-42-21-19-40/h9-17,23-24,32,41H,18-22H2,1-8H3.
What are the key properties of 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol?
4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol has a molecular weight of 581.80 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(dimethylamino)phenyl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 132539119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).