5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

C22H25NO5 — CID 118731150

IUPAC5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1cc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H25NO5/c1-22(2,3)14-7-8-15-16(11-14)21(25)23(20(15)24)12-13-9-17(26-4)19(28-6)18(10-13)27-5/h7-11H,12H2,1-6H3
InChIKeyCPPPPTMRZNWMKL-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.81
Rot. Bonds5

About 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 118731150) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID118731150
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1cc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC
InChIInChI=1S/C22H25NO5/c1-22(2,3)14-7-8-15-16(11-14)21(25)23(20(15)24)12-13-9-17(26-4)19(28-6)18(10-13)27-5/h7-11H,12H2,1-6H3
InChIKeyCPPPPTMRZNWMKL-UHFFFAOYSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (CID 118731150) is 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione is COc1cc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC.
What is the InChIKey of 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is CPPPPTMRZNWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,3)14-7-8-15-16(11-14)21(25)23(20(15)24)12-13-9-17(26-4)19(28-6)18(10-13)27-5/h7-11H,12H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?
5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 383.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 118731150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).