4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol

C22H27NO4 — CID 1356382

IUPAC4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol
SMILESCOc1cc(-c2nc3c(C(C)(C)C)cc(C(C)(C)C)c(O)c3o2)ccc1O
InChIInChI=1S/C22H27NO4/c1-21(2,3)13-11-14(22(4,5)6)18(25)19-17(13)23-20(27-19)12-8-9-15(24)16(10-12)26-7/h8-11,24-25H,1-7H3
InChIKeyFFGNEUCEYNEXDI-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.51
Rot. Bonds2

About 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol

4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol (PubChem CID 1356382) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol.

Molecular Properties

Compound Name4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol
PubChem CID1356382
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol
SMILESCOc1cc(-c2nc3c(C(C)(C)C)cc(C(C)(C)C)c(O)c3o2)ccc1O
InChIInChI=1S/C22H27NO4/c1-21(2,3)13-11-14(22(4,5)6)18(25)19-17(13)23-20(27-19)12-8-9-15(24)16(10-12)26-7/h8-11,24-25H,1-7H3
InChIKeyFFGNEUCEYNEXDI-UHFFFAOYSA-N
XLogP5.51
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol?
The IUPAC name of 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol (CID 1356382) is 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol.
What is the SMILES notation for 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol?
The canonical SMILES for 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol is COc1cc(-c2nc3c(C(C)(C)C)cc(C(C)(C)C)c(O)c3o2)ccc1O.
What is the InChIKey of 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol?
The InChIKey is FFGNEUCEYNEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-21(2,3)13-11-14(22(4,5)6)18(25)19-17(13)23-20(27-19)12-8-9-15(24)16(10-12)26-7/h8-11,24-25H,1-7H3.
What are the key properties of 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol?
4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol has a molecular weight of 369.46 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-benzoxazol-7-ol is sourced from PubChem (CID 1356382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).