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

C22H17Cl2N3O4 — CID 90933081

IUPAC2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESCc1c(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c(=O)c1C(C)C
InChIInChI=1S/C22H17Cl2N3O4/c1-10(2)17-11(3)20(26-25-19(17)28)31-18-15(23)8-12(9-16(18)24)27-21(29)13-6-4-5-7-14(13)22(27)30/h4-10H,1-3H3,(H,25,28)
InChIKeyZHRJXZNYRRIZCV-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.10
Rot. Bonds4

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

2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (PubChem CID 90933081) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
PubChem CID90933081
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESCc1c(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c(=O)c1C(C)C
InChIInChI=1S/C22H17Cl2N3O4/c1-10(2)17-11(3)20(26-25-19(17)28)31-18-15(23)8-12(9-16(18)24)27-21(29)13-6-4-5-7-14(13)22(27)30/h4-10H,1-3H3,(H,25,28)
InChIKeyZHRJXZNYRRIZCV-UHFFFAOYSA-N
XLogP5.10
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.10
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-[(4-methyl-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-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (CID 90933081) is 2-[3,5-dichloro-4-[(4-methyl-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-[(4-methyl-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-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is Cc1c(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c(=O)c1C(C)C.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The InChIKey is ZHRJXZNYRRIZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-10(2)17-11(3)20(26-25-19(17)28)31-18-15(23)8-12(9-16(18)24)27-21(29)13-6-4-5-7-14(13)22(27)30/h4-10H,1-3H3,(H,25,28).
What are the key properties of 2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione has a molecular weight of 458.30 g/mol, XLogP of 5.10, 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-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 90933081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).