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

C25H25Cl2N3O4 — CID 143395649

IUPAC2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O.CCC
InChIInChI=1S/C22H17Cl2N3O4.C3H8/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;1-3-2/h4-11H,1-3H3;3H2,1-2H3
InChIKeyYOBIDZJCWDFBJA-UHFFFAOYSA-N
MW502.40 g/mol
LogP6.22
Rot. Bonds4

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

2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane (PubChem CID 143395649) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 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;propane.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane
PubChem CID143395649
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane
SMILESCC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O.CCC
InChIInChI=1S/C22H17Cl2N3O4.C3H8/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;1-3-2/h4-11H,1-3H3;3H2,1-2H3
InChIKeyYOBIDZJCWDFBJA-UHFFFAOYSA-N
XLogP6.22
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 56.22
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;propane?
The IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane (CID 143395649) is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane.
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;propane?
The canonical SMILES for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane is CC(C)c1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O.CCC.
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;propane?
The InChIKey is YOBIDZJCWDFBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4.C3H8/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;1-3-2/h4-11H,1-3H3;3H2,1-2H3.
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;propane?
2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]isoindole-1,3-dione;propane has a molecular weight of 502.40 g/mol, XLogP of 6.22, 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;propane is sourced from PubChem (CID 143395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).