[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C24H20BrNO5 — CID 27905025

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H20BrNO5/c1-14-2-11-19-20(12-14)23(29)26(22(19)28)18-9-5-16(6-10-18)24(30)31-13-21(27)15-3-7-17(25)8-4-15/h2-10,19-20H,11-13H2,1H3/t19-,20+/m0/s1
InChIKeyNOZWOADKZUXHNV-VQTJNVASSA-N
MW482.33 g/mol
LogP4.33
Rot. Bonds5

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 27905025) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID27905025
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C24H20BrNO5/c1-14-2-11-19-20(12-14)23(29)26(22(19)28)18-9-5-16(6-10-18)24(30)31-13-21(27)15-3-7-17(25)8-4-15/h2-10,19-20H,11-13H2,1H3/t19-,20+/m0/s1
InChIKeyNOZWOADKZUXHNV-VQTJNVASSA-N
XLogP4.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7014559
[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-[(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-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
[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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[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-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
[2-(4-bromophenyl)-2-oxoethyl] 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-hydroxybenzoate
CID 4210646
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4265830
(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 27905025) is [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is NOZWOADKZUXHNV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-14-2-11-19-20(12-14)23(29)26(22(19)28)18-9-5-16(6-10-18)24(30)31-13-21(27)15-3-7-17(25)8-4-15/h2-10,19-20H,11-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 482.33 g/mol, XLogP of 4.33, 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-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 27905025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).