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

C22H17Cl2N3O4 — CID 59834552

IUPAC2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O
InChIInChI=1S/C22H17Cl2N3O4/c1-11(2)15-10-18(25-26(3)20(15)28)31-19-16(23)8-12(9-17(19)24)27-21(29)13-6-4-5-7-14(13)22(27)30/h4-11H,1-3H3
InChIKeyUQIKMPKXWODKRG-UHFFFAOYSA-N
MW458.30 g/mol
LogP4.80
Rot. Bonds4

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

2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione (PubChem CID 59834552) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
PubChem CID59834552
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O
InChIInChI=1S/C22H17Cl2N3O4/c1-11(2)15-10-18(25-26(3)20(15)28)31-19-16(23)8-12(9-17(19)24)27-21(29)13-6-4-5-7-14(13)22(27)30/h4-11H,1-3H3
InChIKeyUQIKMPKXWODKRG-UHFFFAOYSA-N
XLogP4.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.80
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-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione (CID 59834552) is 2-[3,5-dichloro-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-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione is CC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The InChIKey is UQIKMPKXWODKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-11(2)15-10-18(25-26(3)20(15)28)31-19-16(23)8-12(9-17(19)24)27-21(29)13-6-4-5-7-14(13)22(27)30/h4-11H,1-3H3.
What are the key properties of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione has a molecular weight of 458.30 g/mol, XLogP of 4.80, 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-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 59834552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).