3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C25H18F3NO4 — CID 142429204

IUPAC3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Oc2ccc(Oc3cccc4cnccc34)cc2C(F)(F)F)c1
InChIInChI=1S/C25H18F3NO4/c26-25(27,28)21-14-19(32-22-6-2-4-17-15-29-12-11-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(30)31/h1-6,8-9,11-15H,7,10H2,(H,30,31)
InChIKeyYAXVYZJJXRQPCQ-UHFFFAOYSA-N
MW453.42 g/mol
LogP6.86
Rot. Bonds7

About 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid

3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 142429204) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID142429204
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Oc2ccc(Oc3cccc4cnccc34)cc2C(F)(F)F)c1
InChIInChI=1S/C25H18F3NO4/c26-25(27,28)21-14-19(32-22-6-2-4-17-15-29-12-11-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(30)31/h1-6,8-9,11-15H,7,10H2,(H,30,31)
InChIKeyYAXVYZJJXRQPCQ-UHFFFAOYSA-N
XLogP6.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 142429204) is 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is O=C(O)CCc1cccc(Oc2ccc(Oc3cccc4cnccc34)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is YAXVYZJJXRQPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c26-25(27,28)21-14-19(32-22-6-2-4-17-15-29-12-11-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(30)31/h1-6,8-9,11-15H,7,10H2,(H,30,31).
What are the key properties of 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 453.42 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 142429204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).