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

C29H17F3N2O2 — CID 177110674

IUPAC2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc(-c4cc(C(F)(F)F)cc5cccnc45)c3)cccc2o1
InChIInChI=1S/C29H17F3N2O2/c30-29(31,32)20-15-19-8-5-13-33-26(19)23(16-20)18-7-3-6-17(14-18)21-10-4-12-25-27(21)34-28(36-25)22-9-1-2-11-24(22)35/h1-16,35H
InChIKeyCAYVJQAOZLMIJN-UHFFFAOYSA-N
MW482.46 g/mol
LogP8.10
Rot. Bonds3

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

2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110674) has the molecular formula C29H17F3N2O2 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol
PubChem CID177110674
Molecular FormulaC29H17F3N2O2
Molecular Weight482.46 g/mol
Exact Mass482.12
IUPAC Name2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc(-c4cc(C(F)(F)F)cc5cccnc45)c3)cccc2o1
InChIInChI=1S/C29H17F3N2O2/c30-29(31,32)20-15-19-8-5-13-33-26(19)23(16-20)18-7-3-6-17(14-18)21-10-4-12-25-27(21)34-28(36-25)22-9-1-2-11-24(22)35/h1-16,35H
InChIKeyCAYVJQAOZLMIJN-UHFFFAOYSA-N
XLogP8.10
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 58.10
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-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110674) is 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3cccc(-c4cc(C(F)(F)F)cc5cccnc45)c3)cccc2o1.
What is the InChIKey of 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is CAYVJQAOZLMIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F3N2O2/c30-29(31,32)20-15-19-8-5-13-33-26(19)23(16-20)18-7-3-6-17(14-18)21-10-4-12-25-27(21)34-28(36-25)22-9-1-2-11-24(22)35/h1-16,35H.
What are the key properties of 2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 482.46 g/mol, XLogP of 8.10, 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-(trifluoromethyl)quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).