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

C22H17Cl2N3O4 — CID 146402603

IUPAC2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl
InChIInChI=1S/C22H17Cl2N3O4/c1-10(2)14-8-17(25-26-20(14)28)31-19-15(23)9-16(11(3)18(19)24)27-21(29)12-6-4-5-7-13(12)22(27)30/h4-10H,1-3H3,(H,26,28)
InChIKeyGDYSOWBZXNYYJA-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.10
Rot. Bonds4

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

2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (PubChem CID 146402603) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
PubChem CID146402603
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl
InChIInChI=1S/C22H17Cl2N3O4/c1-10(2)14-8-17(25-26-20(14)28)31-19-15(23)9-16(11(3)18(19)24)27-21(29)12-6-4-5-7-13(12)22(27)30/h4-10H,1-3H3,(H,26,28)
InChIKeyGDYSOWBZXNYYJA-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-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione (CID 146402603) is 2-[3,5-dichloro-2-methyl-4-[(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-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is Cc1c(N2C(=O)c3ccccc3C2=O)cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c1Cl.
What is the InChIKey of 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
The InChIKey is GDYSOWBZXNYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-10(2)14-8-17(25-26-20(14)28)31-19-15(23)9-16(11(3)18(19)24)27-21(29)12-6-4-5-7-13(12)22(27)30/h4-10H,1-3H3,(H,26,28).
What are the key properties of 2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione?
2-[3,5-dichloro-2-methyl-4-[(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-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 146402603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).