(1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate

C19H17NO4 — CID 934401

IUPAC(1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-19(2,3)13-10-8-12(9-11-13)18(23)24-20-16(21)14-6-4-5-7-15(14)17(20)22/h4-11H,1-3H3
InChIKeyGKFJQMUKZUJBBP-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.35
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate

(1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate (PubChem CID 934401) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate
PubChem CID934401
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-19(2,3)13-10-8-12(9-11-13)18(23)24-20-16(21)14-6-4-5-7-15(14)17(20)22/h4-11H,1-3H3
InChIKeyGKFJQMUKZUJBBP-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate (CID 934401) is (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate?
The InChIKey is GKFJQMUKZUJBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-19(2,3)13-10-8-12(9-11-13)18(23)24-20-16(21)14-6-4-5-7-15(14)17(20)22/h4-11H,1-3H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate?
(1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate has a molecular weight of 323.35 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-tert-butylbenzoate is sourced from PubChem (CID 934401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).