3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione

C20H15Cl2N3O3 — CID 167703906

IUPAC3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione
SMILESCCC1=NCc2ccc(Oc3c(Cl)cc(C4=NNC(=O)CC4=O)cc3Cl)cc21
InChIInChI=1S/C20H15Cl2N3O3/c1-2-16-13-7-12(4-3-10(13)9-23-16)28-20-14(21)5-11(6-15(20)22)19-17(26)8-18(27)24-25-19/h3-7H,2,8-9H2,1H3,(H,24,27)
InChIKeyYUSXPUHAZGXCLO-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.29
Rot. Bonds4

About 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione

3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione (PubChem CID 167703906) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione
PubChem CID167703906
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione
SMILESCCC1=NCc2ccc(Oc3c(Cl)cc(C4=NNC(=O)CC4=O)cc3Cl)cc21
InChIInChI=1S/C20H15Cl2N3O3/c1-2-16-13-7-12(4-3-10(13)9-23-16)28-20-14(21)5-11(6-15(20)22)19-17(26)8-18(27)24-25-19/h3-7H,2,8-9H2,1H3,(H,24,27)
InChIKeyYUSXPUHAZGXCLO-UHFFFAOYSA-N
XLogP4.29
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione?
The IUPAC name of 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione (CID 167703906) is 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione.
What is the SMILES notation for 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione?
The canonical SMILES for 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione is CCC1=NCc2ccc(Oc3c(Cl)cc(C4=NNC(=O)CC4=O)cc3Cl)cc21.
What is the InChIKey of 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione?
The InChIKey is YUSXPUHAZGXCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-2-16-13-7-12(4-3-10(13)9-23-16)28-20-14(21)5-11(6-15(20)22)19-17(26)8-18(27)24-25-19/h3-7H,2,8-9H2,1H3,(H,24,27).
What are the key properties of 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione?
3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione has a molecular weight of 416.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(3-ethyl-1H-isoindol-5-yl)oxy]phenyl]-1H-pyridazine-4,6-dione is sourced from PubChem (CID 167703906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).