ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione

C21H19NO4 — CID 91034571

IUPACethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESCC.O=C1c2cccc3cccc(c23)C(=O)N1c1cccc(COO)c1
InChIInChI=1S/C19H13NO4.C2H6/c21-18-15-8-2-5-13-6-3-9-16(17(13)15)19(22)20(18)14-7-1-4-12(10-14)11-24-23;1-2/h1-10,23H,11H2;1-2H3
InChIKeyJFTATFRFKFLDHS-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.66
Rot. Bonds3

About ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione

ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 91034571) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Nameethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID91034571
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESCC.O=C1c2cccc3cccc(c23)C(=O)N1c1cccc(COO)c1
InChIInChI=1S/C19H13NO4.C2H6/c21-18-15-8-2-5-13-6-3-9-16(17(13)15)19(22)20(18)14-7-1-4-12(10-14)11-24-23;1-2/h1-10,23H,11H2;1-2H3
InChIKeyJFTATFRFKFLDHS-UHFFFAOYSA-N
XLogP4.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
CID 59970412
2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione
CID 168518591
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione
CID 168517893
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 682010
2-[3-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 61207714
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 91034571) is ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione is CC.O=C1c2cccc3cccc(c23)C(=O)N1c1cccc(COO)c1.
What is the InChIKey of ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is JFTATFRFKFLDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4.C2H6/c21-18-15-8-2-5-13-6-3-9-16(17(13)15)19(22)20(18)14-7-1-4-12(10-14)11-24-23;1-2/h1-10,23H,11H2;1-2H3.
What are the key properties of ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 349.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91034571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).