ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C20H18N2O5 — CID 651238

IUPACethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(26)13-7-6-8-14(11-13)21-17(23)12(2)22-18(24)15-9-4-5-10-16(15)19(22)25/h4-12H,3H2,1-2H3,(H,21,23)
InChIKeyZMYXXEWSYDZXHU-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.49
Rot. Bonds5

About ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 651238) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID651238
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(26)13-7-6-8-14(11-13)21-17(23)12(2)22-18(24)15-9-4-5-10-16(15)19(22)25/h4-12H,3H2,1-2H3,(H,21,23)
InChIKeyZMYXXEWSYDZXHU-UHFFFAOYSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 651238) is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is ZMYXXEWSYDZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-27-20(26)13-7-6-8-14(11-13)21-17(23)12(2)22-18(24)15-9-4-5-10-16(15)19(22)25/h4-12H,3H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 651238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).