(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate

C21H21NO4 — CID 137346700

IUPAC(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-13(2)12-15-8-10-16(11-9-15)14(3)21(25)26-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3
InChIKeyBLTRYGIOMYBGNH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.74
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate

(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 137346700) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID137346700
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-13(2)12-15-8-10-16(11-9-15)14(3)21(25)26-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3
InChIKeyBLTRYGIOMYBGNH-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.74
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) 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate (CID 137346700) is (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is BLTRYGIOMYBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(2)12-15-8-10-16(11-9-15)14(3)21(25)26-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 351.40 g/mol, XLogP of 3.74, 5 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) 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 137346700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).