propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate

C24H19Cl2N3O6 — CID 175115439

IUPACpropyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate
SMILESCCCOC(=O)Cc1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O
InChIInChI=1S/C24H19Cl2N3O6/c1-3-8-34-20(30)10-13-9-19(27-28(2)22(13)31)35-21-17(25)11-14(12-18(21)26)29-23(32)15-6-4-5-7-16(15)24(29)33/h4-7,9,11-12H,3,8,10H2,1-2H3
InChIKeySJMPJECGJHBEJV-UHFFFAOYSA-N
MW516.34 g/mol
LogP4.18
Rot. Bonds7

About propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate

propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate (PubChem CID 175115439) has the molecular formula C24H19Cl2N3O6 and a molecular weight of 516.34 g/mol. Its IUPAC name is propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate
PubChem CID175115439
Molecular FormulaC24H19Cl2N3O6
Molecular Weight516.34 g/mol
Exact Mass515.07
IUPAC Namepropyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate
SMILESCCCOC(=O)Cc1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O
InChIInChI=1S/C24H19Cl2N3O6/c1-3-8-34-20(30)10-13-9-19(27-28(2)22(13)31)35-21-17(25)11-14(12-18(21)26)29-23(32)15-6-4-5-7-16(15)24(29)33/h4-7,9,11-12H,3,8,10H2,1-2H3
InChIKeySJMPJECGJHBEJV-UHFFFAOYSA-N
XLogP4.18
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-6-oxo-1H-pyridazin-5-yl]propyl acetate
CID 146402658
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate
CID 59834451
6-(2,6-dichlorophenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one
CID 141161894
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
6-(2,6-dichloro-4-pentan-3-ylphenoxy)-2-methyl-4-propan-2-ylpyridazin-3-one
CID 146404609
2-[6-(2-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82444119
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
6-(2-chlorophenyl)-2-methyl-3-oxopyridazine-4-carboxylic acid
CID 83588255
2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione
CID 168516946
2-chloro-4-(1,3-dioxoisoindol-2-yl)-N-ethylbenzamide
CID 168516613
2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 168519961

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate?
The IUPAC name of propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate (CID 175115439) is propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate.
What is the SMILES notation for propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate?
The canonical SMILES for propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate is CCCOC(=O)Cc1cc(Oc2c(Cl)cc(N3C(=O)c4ccccc4C3=O)cc2Cl)nn(C)c1=O.
What is the InChIKey of propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate?
The InChIKey is SJMPJECGJHBEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O6/c1-3-8-34-20(30)10-13-9-19(27-28(2)22(13)31)35-21-17(25)11-14(12-18(21)26)29-23(32)15-6-4-5-7-16(15)24(29)33/h4-7,9,11-12H,3,8,10H2,1-2H3.
What are the key properties of propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate?
propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate has a molecular weight of 516.34 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-[2,6-dichloro-4-(1,3-dioxoisoindol-2-yl)phenoxy]-2-methyl-3-oxopyridazin-4-yl]acetate is sourced from PubChem (CID 175115439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).