2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide

C19H18N2O4 — CID 698873

IUPAC2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3)cc2C1=O
InChIInChI=1S/C19H18N2O4/c1-19(2,3)21-17(24)14-9-4-11(10-15(14)18(21)25)16(23)20-12-5-7-13(22)8-6-12/h4-10,22H,1-3H3,(H,20,23)
InChIKeyBAZNRKJZCFJTKZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.04
Rot. Bonds2

About 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 698873) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID698873
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3)cc2C1=O
InChIInChI=1S/C19H18N2O4/c1-19(2,3)21-17(24)14-9-4-11(10-15(14)18(21)25)16(23)20-12-5-7-13(22)8-6-12/h4-10,22H,1-3H3,(H,20,23)
InChIKeyBAZNRKJZCFJTKZ-UHFFFAOYSA-N
XLogP3.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 698873) is 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BAZNRKJZCFJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19(2,3)21-17(24)14-9-4-11(10-15(14)18(21)25)16(23)20-12-5-7-13(22)8-6-12/h4-10,22H,1-3H3,(H,20,23).
What are the key properties of 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 698873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).