2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

C25H18F3NO4 — CID 135331037

IUPAC2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCc1nccc2cccc(Oc3ccc(Oc4cccc(CC(=O)O)c4)c(C(F)(F)F)c3)c12
InChIInChI=1S/C25H18F3NO4/c1-15-24-17(10-11-29-15)5-3-7-22(24)33-19-8-9-21(20(14-19)25(26,27)28)32-18-6-2-4-16(12-18)13-23(30)31/h2-12,14H,13H2,1H3,(H,30,31)
InChIKeyAKVLNZGPZMRENW-UHFFFAOYSA-N
MW453.42 g/mol
LogP6.77
Rot. Bonds6

About 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 135331037) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID135331037
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESCc1nccc2cccc(Oc3ccc(Oc4cccc(CC(=O)O)c4)c(C(F)(F)F)c3)c12
InChIInChI=1S/C25H18F3NO4/c1-15-24-17(10-11-29-15)5-3-7-22(24)33-19-8-9-21(20(14-19)25(26,27)28)32-18-6-2-4-16(12-18)13-23(30)31/h2-12,14H,13H2,1H3,(H,30,31)
InChIKeyAKVLNZGPZMRENW-UHFFFAOYSA-N
XLogP6.77
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
CID 161270786
2-[3-[4-imidazo[1,5-a]pyridin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331151
2-[3-[4-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 142429162
2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331132
2-[3-[4-[3-(oxetan-3-yl)imidazo[1,5-a]pyridin-6-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331481
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]acetic acid
CID 71246278
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 135331037) is 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is Cc1nccc2cccc(Oc3ccc(Oc4cccc(CC(=O)O)c4)c(C(F)(F)F)c3)c12.
What is the InChIKey of 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is AKVLNZGPZMRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-15-24-17(10-11-29-15)5-3-7-22(24)33-19-8-9-21(20(14-19)25(26,27)28)32-18-6-2-4-16(12-18)13-23(30)31/h2-12,14H,13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 453.42 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 135331037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).