[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate

C22H19BrN2O6 — CID 31654269

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O6/c23-14-4-6-15(7-5-14)24-19(26)12-31-22(29)13-3-8-17-18(10-13)21(28)25(20(17)27)11-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,24,26)/t16-/m0/s1
InChIKeyIYKZQOHKLWMWHX-INIZCTEOSA-N
MW487.31 g/mol
LogP3.02
Rot. Bonds6

About [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate (PubChem CID 31654269) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
PubChem CID31654269
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O6/c23-14-4-6-15(7-5-14)24-19(26)12-31-22(29)13-3-8-17-18(10-13)21(28)25(20(17)27)11-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,24,26)/t16-/m0/s1
InChIKeyIYKZQOHKLWMWHX-INIZCTEOSA-N
XLogP3.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.02
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-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
[2-(2,5-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 1410740
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322712
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793243
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-phenoxyacetamide
CID 2936153
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362533
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate (CID 31654269) is [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
The InChIKey is IYKZQOHKLWMWHX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c23-14-4-6-15(7-5-14)24-19(26)12-31-22(29)13-3-8-17-18(10-13)21(28)25(20(17)27)11-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H,24,26)/t16-/m0/s1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate has a molecular weight of 487.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate is sourced from PubChem (CID 31654269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).