2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

C40H42N2O2 — CID 177110065

About 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110065) has the molecular formula C40H42N2O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 177110065
• Molecular Formula: C40H42N2O2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.32
• IUPAC Name: 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc3cccnc23)cc(-c2ccc(C(C)(C)C)c3oc(-c4ccccc4O)nc23)c1
• InChI: InChI=1S/C40H42N2O2/c1-38(2,3)27-21-25(19-26(22-27)31-23-28(39(4,5)6)20-24-13-12-18-41-34(24)31)29-16-17-32(40(7,8)9)36-35(29)42-37(44-36)30-14-10-11-15-33(30)43/h10-23,43H,1-9H3
• InChIKey: XUHKUTXDUZXDKV-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

The IUPAC name of 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110065) is 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

What is the SMILES notation for 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

The canonical SMILES for 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc3cccnc23)cc(-c2ccc(C(C)(C)C)c3oc(-c4ccccc4O)nc23)c1.

What is the InChIKey of 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

The InChIKey is XUHKUTXDUZXDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2/c1-38(2,3)27-21-25(19-26(22-27)31-23-28(39(4,5)6)20-24-13-12-18-41-34(24)31)29-16-17-32(40(7,8)9)36-35(29)42-37(44-36)30-14-10-11-15-33(30)43/h10-23,43H,1-9H3.

What are the key properties of 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 582.79 g/mol, XLogP of 10.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).