ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H20N2O5 — CID 3895680

IUPACethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O5/c1-3-28-21(27)18(12-14-8-10-15(11-9-14)22-13(2)24)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,18H,3,12H2,1-2H3,(H,22,24)
InChIKeyOEKLSKRRBAVKMF-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.42
Rot. Bonds6

About ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3895680) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3895680
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O5/c1-3-28-21(27)18(12-14-8-10-15(11-9-14)22-13(2)24)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,18H,3,12H2,1-2H3,(H,22,24)
InChIKeyOEKLSKRRBAVKMF-UHFFFAOYSA-N
XLogP2.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.42
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-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 3895680) is ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)C(Cc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OEKLSKRRBAVKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-28-21(27)18(12-14-8-10-15(11-9-14)22-13(2)24)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,18H,3,12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 380.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3895680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).