ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate

C21H22NO6P — CID 24830868

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
SMILESCCOC(=O)C(CP(=O)(OCC)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22NO6P/c1-3-27-21(25)18(14-29(26,28-4-2)15-10-6-5-7-11-15)22-19(23)16-12-8-9-13-17(16)20(22)24/h5-13,18H,3-4,14H2,1-2H3
InChIKeyAKKIPKCJSJYVAR-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.85
Rot. Bonds8

About ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate

ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate (PubChem CID 24830868) has the molecular formula C21H22NO6P and a molecular weight of 415.38 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
PubChem CID24830868
Molecular FormulaC21H22NO6P
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
SMILESCCOC(=O)C(CP(=O)(OCC)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22NO6P/c1-3-27-21(25)18(14-29(26,28-4-2)15-10-6-5-7-11-15)22-19(23)16-12-8-9-13-17(16)20(22)24/h5-13,18H,3-4,14H2,1-2H3
InChIKeyAKKIPKCJSJYVAR-UHFFFAOYSA-N
XLogP2.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate (CID 24830868) is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate is CCOC(=O)C(CP(=O)(OCC)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate?
The InChIKey is AKKIPKCJSJYVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO6P/c1-3-27-21(25)18(14-29(26,28-4-2)15-10-6-5-7-11-15)22-19(23)16-12-8-9-13-17(16)20(22)24/h5-13,18H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate has a molecular weight of 415.38 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate is sourced from PubChem (CID 24830868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).