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

C21H15Cl2N3O5 — CID 146402682

IUPAC2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione
SMILESCC(C)(O)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H15Cl2N3O5/c1-21(2,30)13-9-16(24-25-18(13)27)31-17-14(22)7-10(8-15(17)23)26-19(28)11-5-3-4-6-12(11)20(26)29/h3-9,30H,1-2H3,(H,25,27)
InChIKeyOWMBBSLKYVWMQT-UHFFFAOYSA-N
MW460.27 g/mol
LogP3.90
Rot. Bonds4

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

2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione (PubChem CID 146402682) has the molecular formula C21H15Cl2N3O5 and a molecular weight of 460.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione
PubChem CID146402682
Molecular FormulaC21H15Cl2N3O5
Molecular Weight460.27 g/mol
Exact Mass459.04
IUPAC Name2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione
SMILESCC(C)(O)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H15Cl2N3O5/c1-21(2,30)13-9-16(24-25-18(13)27)31-17-14(22)7-10(8-15(17)23)26-19(28)11-5-3-4-6-12(11)20(26)29/h3-9,30H,1-2H3,(H,25,27)
InChIKeyOWMBBSLKYVWMQT-UHFFFAOYSA-N
XLogP3.90
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione (CID 146402682) is 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione is CC(C)(O)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione?
The InChIKey is OWMBBSLKYVWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5/c1-21(2,30)13-9-16(24-25-18(13)27)31-17-14(22)7-10(8-15(17)23)26-19(28)11-5-3-4-6-12(11)20(26)29/h3-9,30H,1-2H3,(H,25,27).
What are the key properties of 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione?
2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione has a molecular weight of 460.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 146402682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).