2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate

C23H17Cl2N3O6 — CID 146402658

About 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate

2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate (PubChem CID 146402658) has the molecular formula C23H17Cl2N3O6 and a molecular weight of 502.31 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate.

Molecular Properties

• Compound Name: 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate
• PubChem CID: 146402658
• Molecular Formula: C23H17Cl2N3O6
• Molecular Weight: 502.31 g/mol
• Exact Mass: 501.05
• IUPAC Name: 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate
• SMILES: CC(=O)OCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O
• InChI: InChI=1S/C23H17Cl2N3O6/c1-11(10-33-12(2)29)16-9-19(26-27-21(16)30)34-20-17(24)7-13(8-18(20)25)28-22(31)14-5-3-4-6-15(14)23(28)32/h3-9,11H,10H2,1-2H3,(H,27,30)
• InChIKey: MJIHXVJOMJMRND-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.31
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate?

The IUPAC name of 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate (CID 146402658) is 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate.

What is the SMILES notation for 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate?

The canonical SMILES for 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate is CC(=O)OCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O.

What is the InChIKey of 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate?

The InChIKey is MJIHXVJOMJMRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O6/c1-11(10-33-12(2)29)16-9-19(26-27-21(16)30)34-20-17(24)7-13(8-18(20)25)28-22(31)14-5-3-4-6-15(14)23(28)32/h3-9,11H,10H2,1-2H3,(H,27,30).

What are the key properties of 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate?

2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate has a molecular weight of 502.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate is sourced from PubChem (CID 146402658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).