1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione

C19H25NO4 — CID 57135068

IUPAC1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2cccc(C(C)(C)OOC(C)(C)C)c2)C1=O
InChIInChI=1S/C19H25NO4/c1-12-13(2)17(22)20(16(12)21)15-10-8-9-14(11-15)19(6,7)24-23-18(3,4)5/h8-11H,1-7H3
InChIKeyLPKUYHYPEVUWSH-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.88
Rot. Bonds4

About 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione

1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 57135068) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID57135068
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2cccc(C(C)(C)OOC(C)(C)C)c2)C1=O
InChIInChI=1S/C19H25NO4/c1-12-13(2)17(22)20(16(12)21)15-10-8-9-14(11-15)19(6,7)24-23-18(3,4)5/h8-11H,1-7H3
InChIKeyLPKUYHYPEVUWSH-UHFFFAOYSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione (CID 57135068) is 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(c2cccc(C(C)(C)OOC(C)(C)C)c2)C1=O.
What is the InChIKey of 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is LPKUYHYPEVUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-13(2)17(22)20(16(12)21)15-10-8-9-14(11-15)19(6,7)24-23-18(3,4)5/h8-11H,1-7H3.
What are the key properties of 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione?
1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 331.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-tert-butylperoxypropan-2-yl)phenyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 57135068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).