2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione

C25H22ClN3O4 — CID 146402746

IUPAC2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)c3c2CCC3)nn(C)c1=O
InChIInChI=1S/C25H22ClN3O4/c1-13(2)18-11-21(27-28(3)23(18)30)33-22-15-10-6-9-14(15)20(12-19(22)26)29-24(31)16-7-4-5-8-17(16)25(29)32/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyFYXMCDXIWXARKT-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.64
Rot. Bonds4

About 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione

2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione (PubChem CID 146402746) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione
PubChem CID146402746
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)c3c2CCC3)nn(C)c1=O
InChIInChI=1S/C25H22ClN3O4/c1-13(2)18-11-21(27-28(3)23(18)30)33-22-15-10-6-9-14(15)20(12-19(22)26)29-24(31)16-7-4-5-8-17(16)25(29)32/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyFYXMCDXIWXARKT-UHFFFAOYSA-N
XLogP4.64
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.64
H-Bond Donors ≤ 50
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-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione (CID 146402746) is 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione is CC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)c3c2CCC3)nn(C)c1=O.
What is the InChIKey of 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione?
The InChIKey is FYXMCDXIWXARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-13(2)18-11-21(27-28(3)23(18)30)33-22-15-10-6-9-14(15)20(12-19(22)26)29-24(31)16-7-4-5-8-17(16)25(29)32/h4-5,7-8,11-13H,6,9-10H2,1-3H3.
What are the key properties of 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione?
2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione has a molecular weight of 463.92 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-7-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxy-2,3-dihydro-1H-inden-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 146402746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).