[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H19ClN2O5 — CID 3555018

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1Cl
InChIInChI=1S/C25H19ClN2O5/c26-19-12-6-7-13-20(19)27-22(29)15-33-25(32)21(14-16-8-2-1-3-9-16)28-23(30)17-10-4-5-11-18(17)24(28)31/h1-13,21H,14-15H2,(H,27,29)
InChIKeyPXHREDBENBGZOK-UHFFFAOYSA-N
MW462.89 g/mol
LogP3.73
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 3555018) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID3555018
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1Cl
InChIInChI=1S/C25H19ClN2O5/c26-19-12-6-7-13-20(19)27-22(29)15-33-25(32)21(14-16-8-2-1-3-9-16)28-23(30)17-10-4-5-11-18(17)24(28)31/h1-13,21H,14-15H2,(H,27,29)
InChIKeyPXHREDBENBGZOK-UHFFFAOYSA-N
XLogP3.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2568512
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 5205803
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318355
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2443492
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 55936240
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 3555018) is [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is PXHREDBENBGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c26-19-12-6-7-13-20(19)27-22(29)15-33-25(32)21(14-16-8-2-1-3-9-16)28-23(30)17-10-4-5-11-18(17)24(28)31/h1-13,21H,14-15H2,(H,27,29).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 462.89 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 3555018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).