4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione

C22H25N3O6 — CID 143507975

IUPAC4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCOC1=C(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C22H25N3O6/c1-13(2)12-25-18(26)14-8-7-9-15(16(14)19(25)27)23-24-17-20(28)30-22(31-21(17)29-3)10-5-4-6-11-22/h7-9,13H,4-6,10-12H2,1-3H3/b24-23+
InChIKeyOQXMDIDIWKOBTA-WCWDXBQESA-N
MW427.46 g/mol
LogP4.07
Rot. Bonds5

About 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione

4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 143507975) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID143507975
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCOC1=C(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C22H25N3O6/c1-13(2)12-25-18(26)14-8-7-9-15(16(14)19(25)27)23-24-17-20(28)30-22(31-21(17)29-3)10-5-4-6-11-22/h7-9,13H,4-6,10-12H2,1-3H3/b24-23+
InChIKeyOQXMDIDIWKOBTA-WCWDXBQESA-N
XLogP4.07
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507806
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 158320819
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)
CID 158320818
4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane
CID 143507747
5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione
CID 143507820
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)
CID 158113360
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 59482186
4-amino-2-(2-methylpropyl)isoindole-1,3-dione;4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazinyl]-2-(2-methylpropyl)isoindole-1,3-dione;6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
CID 157263654
4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507778
methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
CID 10425311
4-methoxyspiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 143197620

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione (CID 143507975) is 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione is COC1=C(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)C(=O)OC2(CCCCC2)O1.
What is the InChIKey of 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is OQXMDIDIWKOBTA-WCWDXBQESA-N. The full InChI is InChI=1S/C22H25N3O6/c1-13(2)12-25-18(26)14-8-7-9-15(16(14)19(25)27)23-24-17-20(28)30-22(31-21(17)29-3)10-5-4-6-11-22/h7-9,13H,4-6,10-12H2,1-3H3/b24-23+.
What are the key properties of 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 427.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 143507975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).