(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H21NO5 — CID 4224844

IUPAC(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCOc1ccccc1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21NO5/c1-2-30-21-14-8-9-15-22(21)31-25(29)20(16-17-10-4-3-5-11-17)26-23(27)18-12-6-7-13-19(18)24(26)28/h3-15,20H,2,16H2,1H3
InChIKeyOQGXLSYTDKFKKW-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.90
Rot. Bonds7

About (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 4224844) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID4224844
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCOc1ccccc1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21NO5/c1-2-30-21-14-8-9-15-22(21)31-25(29)20(16-17-10-4-3-5-11-17)26-23(27)18-12-6-7-13-19(18)24(26)28/h3-15,20H,2,16H2,1H3
InChIKeyOQGXLSYTDKFKKW-UHFFFAOYSA-N
XLogP3.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2364921
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione
CID 14755430
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 4224844) is (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CCOc1ccccc1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is OQGXLSYTDKFKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-2-30-21-14-8-9-15-22(21)31-25(29)20(16-17-10-4-3-5-11-17)26-23(27)18-12-6-7-13-19(18)24(26)28/h3-15,20H,2,16H2,1H3.
What are the key properties of (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 415.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 4224844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).