(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C21H21NO4 — CID 1180206

IUPAC(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C21H21NO4/c1-13-9-10-17(16(11-13)21(2,3)4)26-18(23)12-22-19(24)14-7-5-6-8-15(14)20(22)25/h5-11H,12H2,1-4H3
InChIKeyVTZYOUBJCXACQS-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.49
Rot. Bonds3

About (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1180206) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID1180206
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C21H21NO4/c1-13-9-10-17(16(11-13)21(2,3)4)26-18(23)12-22-19(24)14-7-5-6-8-15(14)20(22)25/h5-11H,12H2,1-4H3
InChIKeyVTZYOUBJCXACQS-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 19177523
(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670574
(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8914024
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 1180206) is (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is VTZYOUBJCXACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-9-10-17(16(11-13)21(2,3)4)26-18(23)12-22-19(24)14-7-5-6-8-15(14)20(22)25/h5-11H,12H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 351.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1180206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).