3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid

C21H16F3N3O4 — CID 146217138

IUPAC3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)18-16(9-25-26-19(18)28)27-10-13-4-1-2-7-15(13)17(27)11-31-14-6-3-5-12(8-14)20(29)30/h1-9,17H,10-11H2,(H,26,28)(H,29,30)
InChIKeyOEGHIXVOOCZZTF-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.63
Rot. Bonds5

About 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid

3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid (PubChem CID 146217138) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid
PubChem CID146217138
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)18-16(9-25-26-19(18)28)27-10-13-4-1-2-7-15(13)17(27)11-31-14-6-3-5-12(8-14)20(29)30/h1-9,17H,10-11H2,(H,26,28)(H,29,30)
InChIKeyOEGHIXVOOCZZTF-UHFFFAOYSA-N
XLogP3.63
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid (CID 146217138) is 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid?
The InChIKey is OEGHIXVOOCZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-21(23,24)18-16(9-25-26-19(18)28)27-10-13-4-1-2-7-15(13)17(27)11-31-14-6-3-5-12(8-14)20(29)30/h1-9,17H,10-11H2,(H,26,28)(H,29,30).
What are the key properties of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid?
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid has a molecular weight of 431.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoic acid is sourced from PubChem (CID 146217138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).