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

C41H37N3O2 — CID 177110032

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

2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110032) has the molecular formula C41H37N3O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 177110032
• Molecular Formula: C41H37N3O2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.29
• IUPAC Name: 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cccc3oc(-c4ccccc4O)nc23)cc(-c2cc(-c3cccnc3)cc3c(C(C)(C)C)ccnc23)c1
• InChI: InChI=1S/C41H37N3O2/c1-40(2,3)29-20-27(30-13-9-15-36-38(30)44-39(46-36)31-12-7-8-14-35(31)45)19-28(21-29)32-22-26(25-11-10-17-42-24-25)23-33-34(41(4,5)6)16-18-43-37(32)33/h7-24,45H,1-6H3
• InChIKey: ALYSTDPOYDAIDB-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 72.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110032) is 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1cc(-c2cccc3oc(-c4ccccc4O)nc23)cc(-c2cc(-c3cccnc3)cc3c(C(C)(C)C)ccnc23)c1.

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

The InChIKey is ALYSTDPOYDAIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O2/c1-40(2,3)29-20-27(30-13-9-15-36-38(30)44-39(46-36)31-12-7-8-14-35(31)45)19-28(21-29)32-22-26(25-11-10-17-42-24-25)23-33-34(41(4,5)6)16-18-43-37(32)33/h7-24,45H,1-6H3.

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

2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 603.77 g/mol, XLogP of 10.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).