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

C24H20BrNO5 — CID 27788502

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]12
InChIInChI=1S/C24H20BrNO5/c1-14-4-2-7-19-21(14)23(29)26(22(19)28)18-6-3-5-16(12-18)24(30)31-13-20(27)15-8-10-17(25)11-9-15/h2-6,8-12,14,19,21H,7,13H2,1H3/t14-,19+,21-/m1/s1
InChIKeyZAKIKYBNFKWDDQ-XWRIVVANSA-N
MW482.33 g/mol
LogP4.19
Rot. Bonds5

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

[2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 27788502) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID27788502
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]12
InChIInChI=1S/C24H20BrNO5/c1-14-4-2-7-19-21(14)23(29)26(22(19)28)18-6-3-5-16(12-18)24(30)31-13-20(27)15-8-10-17(25)11-9-15/h2-6,8-12,14,19,21H,7,13H2,1H3/t14-,19+,21-/m1/s1
InChIKeyZAKIKYBNFKWDDQ-XWRIVVANSA-N
XLogP4.19
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 ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 27788502) is [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]12.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is ZAKIKYBNFKWDDQ-XWRIVVANSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-14-4-2-7-19-21(14)23(29)26(22(19)28)18-6-3-5-16(12-18)24(30)31-13-20(27)15-8-10-17(25)11-9-15/h2-6,8-12,14,19,21H,7,13H2,1H3/t14-,19+,21-/m1/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 482.33 g/mol, XLogP of 4.19, 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] 3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 27788502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).