tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate

C22H23N3O4 — CID 169132696

IUPACtert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cc(-c3ccccc3O)nnc2N)cc1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)29-20(27)13-28-15-10-8-14(9-11-15)17-12-18(24-25-21(17)23)16-6-4-5-7-19(16)26/h4-12,26H,13H2,1-3H3,(H2,23,25)
InChIKeyRKCXTTONWBDWGV-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate

tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate (PubChem CID 169132696) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate
PubChem CID169132696
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cc(-c3ccccc3O)nnc2N)cc1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)29-20(27)13-28-15-10-8-14(9-11-15)17-12-18(24-25-21(17)23)16-6-4-5-7-19(16)26/h4-12,26H,13H2,1-3H3,(H2,23,25)
InChIKeyRKCXTTONWBDWGV-UHFFFAOYSA-N
XLogP3.82
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate (CID 169132696) is tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(-c2cc(-c3ccccc3O)nnc2N)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate?
The InChIKey is RKCXTTONWBDWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,3)29-20(27)13-28-15-10-8-14(9-11-15)17-12-18(24-25-21(17)23)16-6-4-5-7-19(16)26/h4-12,26H,13H2,1-3H3,(H2,23,25).
What are the key properties of tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate?
tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate has a molecular weight of 393.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate is sourced from PubChem (CID 169132696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).