[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

C26H27NO4 — CID 2937709

IUPAC[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-4-26(2,3)18-11-15-20(16-12-18)31-25(30)17-9-13-19(14-10-17)27-23(28)21-7-5-6-8-22(21)24(27)29/h5-6,9-16,21-22H,4,7-8H2,1-3H3
InChIKeyPYAGZUSDCHKRLO-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.05
Rot. Bonds5

About [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (PubChem CID 2937709) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
PubChem CID2937709
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1
InChIInChI=1S/C26H27NO4/c1-4-26(2,3)18-11-15-20(16-12-18)31-25(30)17-9-13-19(14-10-17)27-23(28)21-7-5-6-8-22(21)24(27)29/h5-6,9-16,21-22H,4,7-8H2,1-3H3
InChIKeyPYAGZUSDCHKRLO-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3909571
(4-tert-butylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27790810
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
(3,3-dimethyl-2-oxobutyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1214266
[4-(2-methylbutan-2-yl)phenyl] 3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543043
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3737327
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320500

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (CID 2937709) is [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is PYAGZUSDCHKRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-4-26(2,3)18-11-15-20(16-12-18)31-25(30)17-9-13-19(14-10-17)27-23(28)21-7-5-6-8-22(21)24(27)29/h5-6,9-16,21-22H,4,7-8H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 417.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2937709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).