2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol

C37H36N2O2 — CID 177110250

About 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol

2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110250) has the molecular formula C37H36N2O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 177110250
• Molecular Formula: C37H36N2O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.28
• IUPAC Name: 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol
• SMILES: Cc1cc(-c2cc(-c3cc(C(C)(C)C)cc4cccnc34)cc(C(C)(C)C)c2)c2nc(-c3ccccc3O)oc2c1
• InChI: InChI=1S/C37H36N2O2/c1-22-15-29(34-32(16-22)41-35(39-34)28-12-8-9-13-31(28)40)24-17-25(20-26(19-24)36(2,3)4)30-21-27(37(5,6)7)18-23-11-10-14-38-33(23)30/h8-21,40H,1-7H3
• InChIKey: XOCZRYGLLPRTDI-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol (CID 177110250) is 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol is Cc1cc(-c2cc(-c3cc(C(C)(C)C)cc4cccnc34)cc(C(C)(C)C)c2)c2nc(-c3ccccc3O)oc2c1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol?

The InChIKey is XOCZRYGLLPRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O2/c1-22-15-29(34-32(16-22)41-35(39-34)28-12-8-9-13-31(28)40)24-17-25(20-26(19-24)36(2,3)4)30-21-27(37(5,6)7)18-23-11-10-14-38-33(23)30/h8-21,40H,1-7H3.

What are the key properties of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol?

2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol has a molecular weight of 540.71 g/mol, XLogP of 9.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).