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

C33H25F3N2O2 — CID 177110174

IUPAC2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc4oc(-c5ccccc5O)nc34)cc(C(F)(F)F)c2)c2ncccc2c1
InChIInChI=1S/C33H25F3N2O2/c1-32(2,3)22-15-19-8-7-13-37-29(19)26(18-22)21-14-20(16-23(17-21)33(34,35)36)24-10-6-12-28-30(24)38-31(40-28)25-9-4-5-11-27(25)39/h4-18,39H,1-3H3
InChIKeyUZUDLAPEMITFBQ-UHFFFAOYSA-N
MW538.57 g/mol
LogP9.40
Rot. Bonds3

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

2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110174) has the molecular formula C33H25F3N2O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol
PubChem CID177110174
Molecular FormulaC33H25F3N2O2
Molecular Weight538.57 g/mol
Exact Mass538.19
IUPAC Name2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc4oc(-c5ccccc5O)nc34)cc(C(F)(F)F)c2)c2ncccc2c1
InChIInChI=1S/C33H25F3N2O2/c1-32(2,3)22-15-19-8-7-13-37-29(19)26(18-22)21-14-20(16-23(17-21)33(34,35)36)24-10-6-12-28-30(24)38-31(40-28)25-9-4-5-11-27(25)39/h4-18,39H,1-3H3
InChIKeyUZUDLAPEMITFBQ-UHFFFAOYSA-N
XLogP9.40
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110174) is 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc4oc(-c5ccccc5O)nc34)cc(C(F)(F)F)c2)c2ncccc2c1.
What is the InChIKey of 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is UZUDLAPEMITFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O2/c1-32(2,3)22-15-19-8-7-13-37-29(19)26(18-22)21-14-20(16-23(17-21)33(34,35)36)24-10-6-12-28-30(24)38-31(40-28)25-9-4-5-11-27(25)39/h4-18,39H,1-3H3.
What are the key properties of 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol?
2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 538.57 g/mol, XLogP of 9.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).