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

C28H28ClN5O3 — CID 58585379

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 Name: 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
• PubChem CID: 58585379
• Molecular Formula: C28H28ClN5O3
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[4-(3-aminophenyl)phenoxy]-2-(4-chlorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
• SMILES: Nc1cccc(-c2ccc(Oc3c(N4CCN(CCO)CC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)c1
• InChI: 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
• InChIKey: QWYNKHRZUQJWDR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).