1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione

C19H25NO3 — CID 21321064

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C19H25NO3/c1-11-8-15(21)20(17(11)23)12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h8-10,22H,1-7H3
InChIKeyULWZGEPQFUGQJD-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.81
Rot. Bonds1

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione

1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione (PubChem CID 21321064) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione
PubChem CID21321064
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C19H25NO3/c1-11-8-15(21)20(17(11)23)12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h8-10,22H,1-7H3
InChIKeyULWZGEPQFUGQJD-UHFFFAOYSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]disulfanyl]-5-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-dione
CID 54501100
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
CID 26580205
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
CID 141047471
1-[3-(hydroxymethyl)phenyl]-3-methylpyrrole-2,5-dione
CID 61207713
1-(3,5-ditert-butyl-4-hydroxyphenyl)pyrrolidin-2-one
CID 6918219
3-methyl-1-(4-prop-1-en-2-ylphenyl)pyrrole-2,5-dione
CID 20545219
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
1-(3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 880984
1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione
CID 88791034

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione (CID 21321064) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione?
The InChIKey is ULWZGEPQFUGQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-11-8-15(21)20(17(11)23)12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h8-10,22H,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione has a molecular weight of 315.41 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 21321064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).