4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol

C29H20F3NO2 — CID 16718799

IUPAC4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol
SMILESOc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C29H20F3NO2/c30-29(31,32)26-11-5-10-25-27(21(18-33-28(25)26)16-19-6-2-1-3-7-19)20-8-4-9-24(17-20)35-23-14-12-22(34)13-15-23/h1-15,17-18,34H,16H2
InChIKeyUKWXHXYFJQOHLJ-UHFFFAOYSA-N
MW471.48 g/mol
LogP8.01
Rot. Bonds5

About 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol

4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol (PubChem CID 16718799) has the molecular formula C29H20F3NO2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol.

Molecular Properties

Compound Name4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol
PubChem CID16718799
Molecular FormulaC29H20F3NO2
Molecular Weight471.48 g/mol
Exact Mass471.14
IUPAC Name4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol
SMILESOc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C29H20F3NO2/c30-29(31,32)26-11-5-10-25-27(21(18-33-28(25)26)16-19-6-2-1-3-7-19)20-8-4-9-24(17-20)35-23-14-12-22(34)13-15-23/h1-15,17-18,34H,16H2
InChIKeyUKWXHXYFJQOHLJ-UHFFFAOYSA-N
XLogP8.01
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol?
The IUPAC name of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol (CID 16718799) is 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol.
What is the SMILES notation for 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol?
The canonical SMILES for 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol is Oc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol?
The InChIKey is UKWXHXYFJQOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3NO2/c30-29(31,32)26-11-5-10-25-27(21(18-33-28(25)26)16-19-6-2-1-3-7-19)20-8-4-9-24(17-20)35-23-14-12-22(34)13-15-23/h1-15,17-18,34H,16H2.
What are the key properties of 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol?
4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol has a molecular weight of 471.48 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenol is sourced from PubChem (CID 16718799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).