2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione

C21H15Cl2N3O4 — CID 59834433

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H15Cl2N3O4/c1-10(2)14-9-17(24-25-19(14)27)30-18-15(22)7-11(8-16(18)23)26-20(28)12-5-3-4-6-13(12)21(26)29/h3-10H,1-2H3,(H,25,27)
InChIKeyBELWZIQPNFEBNB-UHFFFAOYSA-N
MW444.27 g/mol
LogP4.79
Rot. Bonds4

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (PubChem CID 59834433) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
PubChem CID59834433
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H15Cl2N3O4/c1-10(2)14-9-17(24-25-19(14)27)30-18-15(22)7-11(8-16(18)23)26-20(28)12-5-3-4-6-13(12)21(26)29/h3-10H,1-2H3,(H,25,27)
InChIKeyBELWZIQPNFEBNB-UHFFFAOYSA-N
XLogP4.79
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (CID 59834433) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is CC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The InChIKey is BELWZIQPNFEBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c1-10(2)14-9-17(24-25-19(14)27)30-18-15(22)7-11(8-16(18)23)26-20(28)12-5-3-4-6-13(12)21(26)29/h3-10H,1-2H3,(H,25,27).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione has a molecular weight of 444.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59834433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).