[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H18BrNO5 — CID 2901609

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO5/c26-18-12-10-17(11-13-18)22(28)15-32-25(31)21(14-16-6-2-1-3-7-16)27-23(29)19-8-4-5-9-20(19)24(27)30/h1-13,21H,14-15H2
InChIKeyXTIAYBHFKIOSKS-UHFFFAOYSA-N
MW492.33 g/mol
LogP4.08
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2901609) has the molecular formula C25H18BrNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2901609
Molecular FormulaC25H18BrNO5
Molecular Weight492.33 g/mol
Exact Mass491.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO5/c26-18-12-10-17(11-13-18)22(28)15-32-25(31)21(14-16-6-2-1-3-7-16)27-23(29)19-8-4-5-9-20(19)24(27)30/h1-13,21H,14-15H2
InChIKeyXTIAYBHFKIOSKS-UHFFFAOYSA-N
XLogP4.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.08
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-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2901609) is [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is XTIAYBHFKIOSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO5/c26-18-12-10-17(11-13-18)22(28)15-32-25(31)21(14-16-6-2-1-3-7-16)27-23(29)19-8-4-5-9-20(19)24(27)30/h1-13,21H,14-15H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 492.33 g/mol, XLogP of 4.08, 7 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-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2901609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).