2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide

C20H20N2O4 — CID 1230964

IUPAC2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C20H20N2O4/c1-11-5-8-16(23)15(9-11)21-17(24)12-6-7-13-14(10-12)19(26)22(18(13)25)20(2,3)4/h5-10,23H,1-4H3,(H,21,24)
InChIKeyPWGZFPMWDYNDSO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.35
Rot. Bonds2

About 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 1230964) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID1230964
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C20H20N2O4/c1-11-5-8-16(23)15(9-11)21-17(24)12-6-7-13-14(10-12)19(26)22(18(13)25)20(2,3)4/h5-10,23H,1-4H3,(H,21,24)
InChIKeyPWGZFPMWDYNDSO-UHFFFAOYSA-N
XLogP3.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
CID 25134257
5-[(2-Tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 1043257
2,6-Bis(2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 628572
2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 698873
N-(2-hydroxy-5-methylphenyl)-1,3-dioxo-2-propyl-5-isoindolecarboxamide
CID 976485
N-(o-hydroxyphenyl)phthalimide
CID 237482
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1366285
2-(1,3-dioxoisoindol-2-yl)-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2867309
3-(1,3-dioxoisoindolin-2-yl)-N-(2-hydroxyphenyl)benzamide
CID 17385733
3-amino-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454563
N-(2-hydroxyphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 976324
N-(2-hydroxyphenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1117015

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 1230964) is 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1.
What is the InChIKey of 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PWGZFPMWDYNDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-11-5-8-16(23)15(9-11)21-17(24)12-6-7-13-14(10-12)19(26)22(18(13)25)20(2,3)4/h5-10,23H,1-4H3,(H,21,24).
What are the key properties of 2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 3.35, 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-(2-hydroxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 1230964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).