2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol

C32H26F3NO2 — CID 16727104

IUPAC2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C32H26F3NO2/c1-31(2,37)24-12-7-14-26(19-24)38-25-13-6-11-22(18-25)29-23(17-21-9-4-3-5-10-21)20-36-30-27(29)15-8-16-28(30)32(33,34)35/h3-16,18-20,37H,17H2,1-2H3
InChIKeyAIZFRFCHCJRXFS-UHFFFAOYSA-N
MW513.56 g/mol
LogP8.53
Rot. Bonds6

About 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol

2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol (PubChem CID 16727104) has the molecular formula C32H26F3NO2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol
PubChem CID16727104
Molecular FormulaC32H26F3NO2
Molecular Weight513.56 g/mol
Exact Mass513.19
IUPAC Name2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C32H26F3NO2/c1-31(2,37)24-12-7-14-26(19-24)38-25-13-6-11-22(18-25)29-23(17-21-9-4-3-5-10-21)20-36-30-27(29)15-8-16-28(30)32(33,34)35/h3-16,18-20,37H,17H2,1-2H3
InChIKeyAIZFRFCHCJRXFS-UHFFFAOYSA-N
XLogP8.53
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol?
The IUPAC name of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol (CID 16727104) is 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol is CC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol?
The InChIKey is AIZFRFCHCJRXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO2/c1-31(2,37)24-12-7-14-26(19-24)38-25-13-6-11-22(18-25)29-23(17-21-9-4-3-5-10-21)20-36-30-27(29)15-8-16-28(30)32(33,34)35/h3-16,18-20,37H,17H2,1-2H3.
What are the key properties of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol?
2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol has a molecular weight of 513.56 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol is sourced from PubChem (CID 16727104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).