4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one

C28H28ClN5O3 — CID 58585379

IUPAC4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
SMILESNc1cccc(-c2ccc(Oc3c(N4CCN(CCO)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1
InChIInChI=1S/C28H28ClN5O3/c29-22-6-8-24(9-7-22)34-28(36)27(26(19-31-34)33-14-12-32(13-15-33)16-17-35)37-25-10-4-20(5-11-25)21-2-1-3-23(30)18-21/h1-11,18-19,35H,12-17,30H2
InChIKeyQWYNKHRZUQJWDR-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.04
Rot. Bonds7

About 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one

4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 58585379) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID58585379
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
SMILESNc1cccc(-c2ccc(Oc3c(N4CCN(CCO)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1
InChIInChI=1S/C28H28ClN5O3/c29-22-6-8-24(9-7-22)34-28(36)27(26(19-31-34)33-14-12-32(13-15-33)16-17-35)37-25-10-4-20(5-11-25)21-2-1-3-23(30)18-21/h1-11,18-19,35H,12-17,30H2
InChIKeyQWYNKHRZUQJWDR-UHFFFAOYSA-N
XLogP4.04
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one (CID 58585379) is 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one is Nc1cccc(-c2ccc(Oc3c(N4CCN(CCO)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1.
What is the InChIKey of 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is QWYNKHRZUQJWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c29-22-6-8-24(9-7-22)34-28(36)27(26(19-31-34)33-14-12-32(13-15-33)16-17-35)37-25-10-4-20(5-11-25)21-2-1-3-23(30)18-21/h1-11,18-19,35H,12-17,30H2.
What are the key properties of 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 518.02 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 58585379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).