2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione

C22H15Cl2N3O4 — CID 146553579

IUPAC2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
SMILESCn1nc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc(C2CC2)c1=O
InChIInChI=1S/C22H15Cl2N3O4/c1-26-20(28)15(11-6-7-11)10-18(25-26)31-19-16(23)8-12(9-17(19)24)27-21(29)13-4-2-3-5-14(13)22(27)30/h2-5,8-11H,6-7H2,1H3
InChIKeyPFKHWQWSEYYAMH-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.56
Rot. Bonds4

About 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione

2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione (PubChem CID 146553579) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
PubChem CID146553579
Molecular FormulaC22H15Cl2N3O4
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione
SMILESCn1nc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc(C2CC2)c1=O
InChIInChI=1S/C22H15Cl2N3O4/c1-26-20(28)15(11-6-7-11)10-18(25-26)31-19-16(23)8-12(9-17(19)24)27-21(29)13-4-2-3-5-14(13)22(27)30/h2-5,8-11H,6-7H2,1H3
InChIKeyPFKHWQWSEYYAMH-UHFFFAOYSA-N
XLogP4.56
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.56
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-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione (CID 146553579) is 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione is Cn1nc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc(C2CC2)c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
The InChIKey is PFKHWQWSEYYAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4/c1-26-20(28)15(11-6-7-11)10-18(25-26)31-19-16(23)8-12(9-17(19)24)27-21(29)13-4-2-3-5-14(13)22(27)30/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione?
2-[3,5-dichloro-4-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione has a molecular weight of 456.29 g/mol, XLogP of 4.56, 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-(5-cyclopropyl-1-methyl-6-oxopyridazin-3-yl)oxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 146553579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).