2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione

C23H19Cl2N3O4 — CID 146402591

IUPAC2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c1Cl
InChIInChI=1S/C23H19Cl2N3O4/c1-11(2)15-9-18(26-27(4)21(15)29)32-20-16(24)10-17(12(3)19(20)25)28-22(30)13-7-5-6-8-14(13)23(28)31/h5-11H,1-4H3
InChIKeyWHWSLOCDCLHBDC-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.11
Rot. Bonds4

About 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione

2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione (PubChem CID 146402591) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
PubChem CID146402591
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Name2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c1Cl
InChIInChI=1S/C23H19Cl2N3O4/c1-11(2)15-9-18(26-27(4)21(15)29)32-20-16(24)10-17(12(3)19(20)25)28-22(30)13-7-5-6-8-14(13)23(28)31/h5-11H,1-4H3
InChIKeyWHWSLOCDCLHBDC-UHFFFAOYSA-N
XLogP5.11
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.11
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-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione (CID 146402591) is 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione is Cc1c(N2C(=O)c3ccccc3C2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c1Cl.
What is the InChIKey of 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The InChIKey is WHWSLOCDCLHBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c1-11(2)15-9-18(26-27(4)21(15)29)32-20-16(24)10-17(12(3)19(20)25)28-22(30)13-7-5-6-8-14(13)23(28)31/h5-11H,1-4H3.
What are the key properties of 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione has a molecular weight of 472.33 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-2-methyl-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 146402591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).