4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol

C47H45F3N2O2 — CID 177110216

About 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol

4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110216) has the molecular formula C47H45F3N2O2 and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 177110216
• Molecular Formula: C47H45F3N2O2
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.34
• IUPAC Name: 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: Cc1ccnc2c(-c3cccc(-c4cc(-c5ccc(C(F)(F)F)cc5)cc5oc(-c6cc(C(C)(C)C)ccc6O)nc45)c3)cc(C(C(C)C)C(C)C)cc12
• InChI: InChI=1S/C47H45F3N2O2/c1-26(2)42(27(3)4)33-22-36-28(5)18-19-51-43(36)37(23-33)30-10-9-11-31(20-30)38-21-32(29-12-14-34(15-13-29)47(48,49)50)24-41-44(38)52-45(54-41)39-25-35(46(6,7)8)16-17-40(39)53/h9-27,42,53H,1-8H3
• InChIKey: LIVBGXWRFKIZHO-UHFFFAOYSA-N
• XLogP: 13.77
• 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	726.88
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110216) is 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol is Cc1ccnc2c(-c3cccc(-c4cc(-c5ccc(C(F)(F)F)cc5)cc5oc(-c6cc(C(C)(C)C)ccc6O)nc45)c3)cc(C(C(C)C)C(C)C)cc12.

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

The InChIKey is LIVBGXWRFKIZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F3N2O2/c1-26(2)42(27(3)4)33-22-36-28(5)18-19-51-43(36)37(23-33)30-10-9-11-31(20-30)38-21-32(29-12-14-34(15-13-29)47(48,49)50)24-41-44(38)52-45(54-41)39-25-35(46(6,7)8)16-17-40(39)53/h9-27,42,53H,1-8H3.

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

4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 726.88 g/mol, XLogP of 13.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]phenyl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).