[2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H18BrNO5 — CID 983626

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)c1
InChIInChI=1S/C25H18BrNO5/c1-14-3-4-15(2)21(11-14)27-23(29)19-10-7-17(12-20(19)24(27)30)25(31)32-13-22(28)16-5-8-18(26)9-6-16/h3-12H,13H2,1-2H3
InChIKeyWEDJLEBQWZNSNY-UHFFFAOYSA-N
MW492.33 g/mol
LogP4.91
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 983626) has the molecular formula C25H18BrNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID983626
Molecular FormulaC25H18BrNO5
Molecular Weight492.33 g/mol
Exact Mass491.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)c1
InChIInChI=1S/C25H18BrNO5/c1-14-3-4-15(2)21(11-14)27-23(29)19-10-7-17(12-20(19)24(27)30)25(31)32-13-22(28)16-5-8-18(26)9-6-16/h3-12H,13H2,1-2H3
InChIKeyWEDJLEBQWZNSNY-UHFFFAOYSA-N
XLogP4.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 983626) is [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)c1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WEDJLEBQWZNSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO5/c1-14-3-4-15(2)21(11-14)27-23(29)19-10-7-17(12-20(19)24(27)30)25(31)32-13-22(28)16-5-8-18(26)9-6-16/h3-12H,13H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 492.33 g/mol, XLogP of 4.91, 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] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 983626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).