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

C21H13Cl2N3O4 — CID 146553577

IUPAC2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(Cl)c(Oc2cc(C3CC3)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O4/c22-15-7-11(26-20(28)12-3-1-2-4-13(12)21(26)29)8-16(23)18(15)30-17-9-14(10-5-6-10)19(27)25-24-17/h1-4,7-10H,5-6H2,(H,25,27)
InChIKeyKKPLMCYBABDBBF-UHFFFAOYSA-N
MW442.26 g/mol
LogP4.55
Rot. Bonds4

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

2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (PubChem CID 146553577) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
PubChem CID146553577
Molecular FormulaC21H13Cl2N3O4
Molecular Weight442.26 g/mol
Exact Mass441.03
IUPAC Name2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(Cl)c(Oc2cc(C3CC3)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O4/c22-15-7-11(26-20(28)12-3-1-2-4-13(12)21(26)29)8-16(23)18(15)30-17-9-14(10-5-6-10)19(27)25-24-17/h1-4,7-10H,5-6H2,(H,25,27)
InChIKeyKKPLMCYBABDBBF-UHFFFAOYSA-N
XLogP4.55
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 54.55
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-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (CID 146553577) is 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(Cl)c(Oc2cc(C3CC3)c(=O)[nH]n2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The InChIKey is KKPLMCYBABDBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c22-15-7-11(26-20(28)12-3-1-2-4-13(12)21(26)29)8-16(23)18(15)30-17-9-14(10-5-6-10)19(27)25-24-17/h1-4,7-10H,5-6H2,(H,25,27).
What are the key properties of 2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
2-[3,5-dichloro-4-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione has a molecular weight of 442.26 g/mol, XLogP of 4.55, 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-[(5-cyclopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 146553577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).