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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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).