2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione

C21H22NO6P — CID 14755430

IUPAC2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22NO6P/c1-3-27-29(26,28-4-2)21(25)18(14-15-10-6-5-7-11-15)22-19(23)16-12-8-9-13-17(16)20(22)24/h5-13,18H,3-4,14H2,1-2H3
InChIKeyRHUCAZBTNZZLMF-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.69
Rot. Bonds9

About 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione

2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione (PubChem CID 14755430) has the molecular formula C21H22NO6P and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione
PubChem CID14755430
Molecular FormulaC21H22NO6P
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Name2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22NO6P/c1-3-27-29(26,28-4-2)21(25)18(14-15-10-6-5-7-11-15)22-19(23)16-12-8-9-13-17(16)20(22)24/h5-13,18H,3-4,14H2,1-2H3
InChIKeyRHUCAZBTNZZLMF-UHFFFAOYSA-N
XLogP3.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.69
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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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-[ethoxy(phenyl)phosphoryl]propanoate
CID 24830868
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223

Frequently Asked Questions

What is the IUPAC name of 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione (CID 14755430) is 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione is CCOP(=O)(OCC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione?
The InChIKey is RHUCAZBTNZZLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO6P/c1-3-27-29(26,28-4-2)21(25)18(14-15-10-6-5-7-11-15)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 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione?
2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione has a molecular weight of 415.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 14755430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).