ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate

C26H21BrN2O5 — CID 23990746

IUPACethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21BrN2O5/c1-2-34-26(33)20-9-5-6-10-21(20)28-23(30)22(15-16-11-13-17(27)14-12-16)29-24(31)18-7-3-4-8-19(18)25(29)32/h3-14,22H,2,15H2,1H3,(H,28,30)
InChIKeyZJSFWKQUUAPZEL-UHFFFAOYSA-N
MW521.37 g/mol
LogP4.47
Rot. Bonds7

About ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate

ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate (PubChem CID 23990746) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
PubChem CID23990746
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Nameethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21BrN2O5/c1-2-34-26(33)20-9-5-6-10-21(20)28-23(30)22(15-16-11-13-17(27)14-12-16)29-24(31)18-7-3-4-8-19(18)25(29)32/h3-14,22H,2,15H2,1H3,(H,28,30)
InChIKeyZJSFWKQUUAPZEL-UHFFFAOYSA-N
XLogP4.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 54.47
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

methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
CID 19241527
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
ethyl 4-carbamoyl-5-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-2-methylfuran-3-carboxylate
CID 108757051
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-N-propan-2-ylbenzamide
CID 29057337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate (CID 23990746) is ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate?
The InChIKey is ZJSFWKQUUAPZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-2-34-26(33)20-9-5-6-10-21(20)28-23(30)22(15-16-11-13-17(27)14-12-16)29-24(31)18-7-3-4-8-19(18)25(29)32/h3-14,22H,2,15H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate?
ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate has a molecular weight of 521.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 23990746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).