2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate

C16H17NO6 — CID 154448019

IUPAC2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate
SMILESCC1=CC(=O)N(CC(=O)OOOC(C)(C)c2ccccc2)C1=O
InChIInChI=1S/C16H17NO6/c1-11-9-13(18)17(15(11)20)10-14(19)21-23-22-16(2,3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyJEUJXIAWOIBOGJ-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.64
Rot. Bonds6

About 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate

2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate (PubChem CID 154448019) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate.

Molecular Properties

Compound Name2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate
PubChem CID154448019
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate
SMILESCC1=CC(=O)N(CC(=O)OOOC(C)(C)c2ccccc2)C1=O
InChIInChI=1S/C16H17NO6/c1-11-9-13(18)17(15(11)20)10-14(19)21-23-22-16(2,3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
InChIKeyJEUJXIAWOIBOGJ-UHFFFAOYSA-N
XLogP1.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate
CID 57098739
N-tert-butyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
CID 115281565
3-methyl-1-[3-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]phenyl]pyrrole-2,5-dione
CID 56988423
2-[[2-(3-bromo-2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-methyl-3-[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]oxypropanoic acid
CID 175631119
2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 66171632
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate?
The IUPAC name of 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate (CID 154448019) is 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate.
What is the SMILES notation for 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate?
The canonical SMILES for 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate is CC1=CC(=O)N(CC(=O)OOOC(C)(C)c2ccccc2)C1=O.
What is the InChIKey of 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate?
The InChIKey is JEUJXIAWOIBOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-11-9-13(18)17(15(11)20)10-14(19)21-23-22-16(2,3)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3.
What are the key properties of 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate?
2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate has a molecular weight of 319.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate is sourced from PubChem (CID 154448019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).