2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid

C25H21F3N2O4 — CID 68858218

IUPAC2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OC(c2ccc(C(F)(F)F)cc2)c2cccc3[nH]ncc23)cc1)C(=O)O
InChIInChI=1S/C25H21F3N2O4/c1-24(2,23(31)32)34-18-12-10-17(11-13-18)33-22(15-6-8-16(9-7-15)25(26,27)28)19-4-3-5-21-20(19)14-29-30-21/h3-14,22H,1-2H3,(H,29,30)(H,31,32)
InChIKeyGOSGUUXPYWDQTG-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.99
Rot. Bonds7

About 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid

2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 68858218) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid
PubChem CID68858218
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OC(c2ccc(C(F)(F)F)cc2)c2cccc3[nH]ncc23)cc1)C(=O)O
InChIInChI=1S/C25H21F3N2O4/c1-24(2,23(31)32)34-18-12-10-17(11-13-18)33-22(15-6-8-16(9-7-15)25(26,27)28)19-4-3-5-21-20(19)14-29-30-21/h3-14,22H,1-2H3,(H,29,30)(H,31,32)
InChIKeyGOSGUUXPYWDQTG-UHFFFAOYSA-N
XLogP5.99
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid (CID 68858218) is 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OC(c2ccc(C(F)(F)F)cc2)c2cccc3[nH]ncc23)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is GOSGUUXPYWDQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-24(2,23(31)32)34-18-12-10-17(11-13-18)33-22(15-6-8-16(9-7-15)25(26,27)28)19-4-3-5-21-20(19)14-29-30-21/h3-14,22H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 470.45 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1H-indazol-4-yl-[4-(trifluoromethyl)phenyl]methoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68858218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).