(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H27NO5 — CID 3844719

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)OCC(=O)C(C)(C)C)cc2C1=O
InChIInChI=1S/C25H27NO5/c1-6-15-9-8-10-16(7-2)21(15)26-22(28)18-12-11-17(13-19(18)23(26)29)24(30)31-14-20(27)25(3,4)5/h8-13H,6-7,14H2,1-5H3
InChIKeyAWWLZUYENFNGTA-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.38
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3844719) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3844719
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)OCC(=O)C(C)(C)C)cc2C1=O
InChIInChI=1S/C25H27NO5/c1-6-15-9-8-10-16(7-2)21(15)26-22(28)18-12-11-17(13-19(18)23(26)29)24(30)31-14-20(27)25(3,4)5/h8-13H,6-7,14H2,1-5H3
InChIKeyAWWLZUYENFNGTA-UHFFFAOYSA-N
XLogP4.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.38
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 (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3844719) is (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)OCC(=O)C(C)(C)C)cc2C1=O.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AWWLZUYENFNGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-15-9-8-10-16(7-2)21(15)26-22(28)18-12-11-17(13-19(18)23(26)29)24(30)31-14-20(27)25(3,4)5/h8-13H,6-7,14H2,1-5H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3844719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).