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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Related Compounds

tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 155390943
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
CID 173327690
tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
CID 139545931
2-[4-(2-hydroxyphenyl)phenoxy]acetic acid
CID 10776663
tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate
CID 156886458
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate
CID 155147781
tert-butyl 4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 139546226

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).