4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione

C19H21N3O6 — CID 143507806

IUPAC4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCOC1=C(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)C(=O)OC(C)(C)O1
InChIInChI=1S/C19H21N3O6/c1-10(2)9-22-15(23)11-7-6-8-12(13(11)16(22)24)20-21-14-17(25)27-19(3,4)28-18(14)26-5/h6-8,10H,9H2,1-5H3/b21-20+
InChIKeyAFCQISGMOAUVKA-QZQOTICOSA-N
MW387.39 g/mol
LogP3.15
Rot. Bonds5

About 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione

4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 143507806) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID143507806
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCOC1=C(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)C(=O)OC(C)(C)O1
InChIInChI=1S/C19H21N3O6/c1-10(2)9-22-15(23)11-7-6-8-12(13(11)16(22)24)20-21-14-17(25)27-19(3,4)28-18(14)26-5/h6-8,10H,9H2,1-5H3/b21-20+
InChIKeyAFCQISGMOAUVKA-QZQOTICOSA-N
XLogP3.15
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.15
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-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507975
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
5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione
CID 143507820
4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane
CID 143507747
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
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
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
methyl (2S,3R)-3-hydroxy-2-[(4-methoxy-1,3-dioxoisoindol-2-yl)methyl]butanoate
CID 10425311
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
2-(2-aminopropyl)-4-bromoisoindole-1,3-dione
CID 117031727

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione (CID 143507806) is 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione is COC1=C(/N=N/c2cccc3c2C(=O)N(CC(C)C)C3=O)C(=O)OC(C)(C)O1.
What is the InChIKey of 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is AFCQISGMOAUVKA-QZQOTICOSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-10(2)9-22-15(23)11-7-6-8-12(13(11)16(22)24)20-21-14-17(25)27-19(3,4)28-18(14)26-5/h6-8,10H,9H2,1-5H3/b21-20+.
What are the key properties of 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione?
4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 387.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 143507806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).