[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C24H22BrNO5 — CID 98165913

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrNO5/c25-18-9-6-16(7-10-18)21(27)14-31-22(28)13-26-23(29)19-11-8-17(12-20(19)24(26)30)15-4-2-1-3-5-15/h1-7,9-10,17,19-20H,8,11-14H2/t17-,19+,20+/m0/s1
InChIKeyGZNFJSDGERIDDW-DFQSSKMNSA-N
MW484.35 g/mol
LogP3.74
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 98165913) has the molecular formula C24H22BrNO5 and a molecular weight of 484.35 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID98165913
Molecular FormulaC24H22BrNO5
Molecular Weight484.35 g/mol
Exact Mass483.07
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrNO5/c25-18-9-6-16(7-10-18)21(27)14-31-22(28)13-26-23(29)19-11-8-17(12-20(19)24(26)30)15-4-2-1-3-5-15/h1-7,9-10,17,19-20H,8,11-14H2/t17-,19+,20+/m0/s1
InChIKeyGZNFJSDGERIDDW-DFQSSKMNSA-N
XLogP3.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4265830
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124724698
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124762932
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543039
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 100808337
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98280614
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281021
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98214399

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 98165913) is [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is O=C(CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is GZNFJSDGERIDDW-DFQSSKMNSA-N. The full InChI is InChI=1S/C24H22BrNO5/c25-18-9-6-16(7-10-18)21(27)14-31-22(28)13-26-23(29)19-11-8-17(12-20(19)24(26)30)15-4-2-1-3-5-15/h1-7,9-10,17,19-20H,8,11-14H2/t17-,19+,20+/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 484.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 98165913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).