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

C50H46N2O2 — CID 177110969

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

2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110969) has the molecular formula C50H46N2O2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 177110969
• Molecular Formula: C50H46N2O2
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.36
• IUPAC Name: 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccnc2c(-c3cc(-c4cccc5oc(-c6ccccc6O)nc45)cc(C(C)(C)c4ccccc4)c3)cc(C(C)(C)c3ccccc3)cc12
• InChI: InChI=1S/C50H46N2O2/c1-48(2,3)42-25-26-51-45-40(30-37(31-41(42)45)50(6,7)35-19-12-9-13-20-35)33-27-32(28-36(29-33)49(4,5)34-17-10-8-11-18-34)38-22-16-24-44-46(38)52-47(54-44)39-21-14-15-23-43(39)53/h8-31,53H,1-7H3
• InChIKey: MSTJVMNREDPMOM-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110969) is 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1ccnc2c(-c3cc(-c4cccc5oc(-c6ccccc6O)nc45)cc(C(C)(C)c4ccccc4)c3)cc(C(C)(C)c3ccccc3)cc12.

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

The InChIKey is MSTJVMNREDPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2O2/c1-48(2,3)42-25-26-51-45-40(30-37(31-41(42)45)50(6,7)35-19-12-9-13-20-35)33-27-32(28-36(29-33)49(4,5)34-17-10-8-11-18-34)38-22-16-24-44-46(38)52-47(54-44)39-21-14-15-23-43(39)53/h8-31,53H,1-7H3.

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

2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 706.93 g/mol, XLogP of 13.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).