2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione

C19H19NO3 — CID 56954690

IUPAC2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19NO3/c1-19(2,3)12-9-10-16(23-4)15(11-12)20-17(21)13-7-5-6-8-14(13)18(20)22/h5-11H,1-4H3
InChIKeyUTIWMVRKEDPLFF-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.79
Rot. Bonds2

About 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione

2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione (PubChem CID 56954690) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
PubChem CID56954690
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19NO3/c1-19(2,3)12-9-10-16(23-4)15(11-12)20-17(21)13-7-5-6-8-14(13)18(20)22/h5-11H,1-4H3
InChIKeyUTIWMVRKEDPLFF-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
CID 168517187
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516254
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
CID 59310058
2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 4738898
2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 157087503
4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 30589330
4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 27718674
(4E)-4-(furan-2-ylmethylidene)-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 75365119
2-(2-methoxy-4-piperidin-1-ylphenyl)isoindole-1,3-dione
CID 168516530
6-(2-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 699158

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione (CID 56954690) is 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione is COc1ccc(C(C)(C)C)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione?
The InChIKey is UTIWMVRKEDPLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2,3)12-9-10-16(23-4)15(11-12)20-17(21)13-7-5-6-8-14(13)18(20)22/h5-11H,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione?
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione has a molecular weight of 309.37 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 56954690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).