1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone

C26H28Cl2N4O4 — CID 158692155

IUPAC1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(O)cc1.CC(=O)c1ccc(OCCN2CCN(c3cc(Cl)nnc3Cl)CC2)cc1
InChIInChI=1S/C18H20Cl2N4O2.C8H8O2/c1-13(25)14-2-4-15(5-3-14)26-11-10-23-6-8-24(9-7-23)16-12-17(19)21-22-18(16)20;1-6(9)7-2-4-8(10)5-3-7/h2-5,12H,6-11H2,1H3;2-5,10H,1H3
InChIKeyIGMIIRNFBJKZEH-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone

1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone (PubChem CID 158692155) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone
PubChem CID158692155
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC Name1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone
SMILESCC(=O)c1ccc(O)cc1.CC(=O)c1ccc(OCCN2CCN(c3cc(Cl)nnc3Cl)CC2)cc1
InChIInChI=1S/C18H20Cl2N4O2.C8H8O2/c1-13(25)14-2-4-15(5-3-14)26-11-10-23-6-8-24(9-7-23)16-12-17(19)21-22-18(16)20;1-6(9)7-2-4-8(10)5-3-7/h2-5,12H,6-11H2,1H3;2-5,10H,1H3
InChIKeyIGMIIRNFBJKZEH-UHFFFAOYSA-N
XLogP4.78
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]pyridine-3-carboxylic acid
CID 142694635
3,6-dichloro-4-[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]pyridazine
CID 15984725
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
CID 8591809
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
1-[4-[3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155565090
ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
CID 14989315
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 30737845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone (CID 158692155) is 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone is CC(=O)c1ccc(O)cc1.CC(=O)c1ccc(OCCN2CCN(c3cc(Cl)nnc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone?
The InChIKey is IGMIIRNFBJKZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2.C8H8O2/c1-13(25)14-2-4-15(5-3-14)26-11-10-23-6-8-24(9-7-23)16-12-17(19)21-22-18(16)20;1-6(9)7-2-4-8(10)5-3-7/h2-5,12H,6-11H2,1H3;2-5,10H,1H3.
What are the key properties of 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone?
1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone has a molecular weight of 531.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3,6-dichloropyridazin-4-yl)piperazin-1-yl]ethoxy]phenyl]ethanone;1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 158692155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).