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

C25H23Br2NO5 — CID 5102443

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1C
InChIInChI=1S/C25H23Br2NO5/c1-13-3-4-16(9-14(13)2)22(29)12-33-25(32)15-5-7-17(8-6-15)28-23(30)18-10-20(26)21(27)11-19(18)24(28)31/h3-9,18-21H,10-12H2,1-2H3
InChIKeyRWNKZXIVQDDFMT-UHFFFAOYSA-N
MW577.27 g/mol
LogP4.77
Rot. Bonds5

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

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 5102443) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID5102443
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1C
InChIInChI=1S/C25H23Br2NO5/c1-13-3-4-16(9-14(13)2)22(29)12-33-25(32)15-5-7-17(8-6-15)28-23(30)18-10-20(26)21(27)11-19(18)24(28)31/h3-9,18-21H,10-12H2,1-2H3
InChIKeyRWNKZXIVQDDFMT-UHFFFAOYSA-N
XLogP4.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 4195639
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate
CID 5110066
(2-Naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 17369632
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402007
[2-Oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402117
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 44402180
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 44402309
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 44402341
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 4-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 44402406
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402610

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 5102443) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is RWNKZXIVQDDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2NO5/c1-13-3-4-16(9-14(13)2)22(29)12-33-25(32)15-5-7-17(8-6-15)28-23(30)18-10-20(26)21(27)11-19(18)24(28)31/h3-9,18-21H,10-12H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 577.27 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 5102443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).