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

C24H16BrNO6 — CID 983607

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1
InChIInChI=1S/C24H16BrNO6/c1-31-18-9-7-17(8-10-18)26-22(28)19-11-4-15(12-20(19)23(26)29)24(30)32-13-21(27)14-2-5-16(25)6-3-14/h2-12H,13H2,1H3
InChIKeyYSOSFAGIMPXJCT-UHFFFAOYSA-N
MW494.30 g/mol
LogP4.30
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 983607) has the molecular formula C24H16BrNO6 and a molecular weight of 494.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID983607
Molecular FormulaC24H16BrNO6
Molecular Weight494.30 g/mol
Exact Mass493.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1
InChIInChI=1S/C24H16BrNO6/c1-31-18-9-7-17(8-10-18)26-22(28)19-11-4-15(12-20(19)23(26)29)24(30)32-13-21(27)14-2-5-16(25)6-3-14/h2-12H,13H2,1H3
InChIKeyYSOSFAGIMPXJCT-UHFFFAOYSA-N
XLogP4.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 983607) is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is YSOSFAGIMPXJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrNO6/c1-31-18-9-7-17(8-10-18)26-22(28)19-11-4-15(12-20(19)23(26)29)24(30)32-13-21(27)14-2-5-16(25)6-3-14/h2-12H,13H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 494.30 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 983607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).