[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate

C20H17BrN2O6 — CID 55378617

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
SMILESCC(Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C20H17BrN2O6/c1-11(29-14-6-3-12(21)4-7-14)20(27)28-10-17(24)22-13-5-8-15-16(9-13)19(26)23(2)18(15)25/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyPQZIZMOGWGNDOU-UHFFFAOYSA-N
MW461.27 g/mol
LogP2.62
Rot. Bonds6

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate (PubChem CID 55378617) has the molecular formula C20H17BrN2O6 and a molecular weight of 461.27 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
PubChem CID55378617
Molecular FormulaC20H17BrN2O6
Molecular Weight461.27 g/mol
Exact Mass460.03
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
SMILESCC(Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C20H17BrN2O6/c1-11(29-14-6-3-12(21)4-7-14)20(27)28-10-17(24)22-13-5-8-15-16(9-13)19(26)23(2)18(15)25/h3-9,11H,10H2,1-2H3,(H,22,24)
InChIKeyPQZIZMOGWGNDOU-UHFFFAOYSA-N
XLogP2.62
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509920
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
CID 62230900
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55934561
3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 17297345
methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 55400206
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 32684656
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35493074

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate (CID 55378617) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate is CC(Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
The InChIKey is PQZIZMOGWGNDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O6/c1-11(29-14-6-3-12(21)4-7-14)20(27)28-10-17(24)22-13-5-8-15-16(9-13)19(26)23(2)18(15)25/h3-9,11H,10H2,1-2H3,(H,22,24).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate has a molecular weight of 461.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 55378617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).