[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C23H20BrNO5 — CID 7014559

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h5-12,18-19H,1-4,13H2/t18-,19-/m0/s1
InChIKeyAZLPHLUVRBHQJG-OALUTQOASA-N
MW470.32 g/mol
LogP4.17
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 7014559) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID7014559
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h5-12,18-19H,1-4,13H2/t18-,19-/m0/s1
InChIKeyAZLPHLUVRBHQJG-OALUTQOASA-N
XLogP4.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11946541
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173911
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120530
[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] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27905025
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98278655

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 7014559) is [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is AZLPHLUVRBHQJG-OALUTQOASA-N. The full InChI is InChI=1S/C23H20BrNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h5-12,18-19H,1-4,13H2/t18-,19-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 470.32 g/mol, XLogP of 4.17, 5 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] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 7014559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).