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

C23H13BrN2O7 — CID 3769593

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H13BrN2O7/c24-15-8-4-13(5-9-15)19(27)12-33-23(30)14-6-10-16(11-7-14)25-21(28)17-2-1-3-18(26(31)32)20(17)22(25)29/h1-11H,12H2
InChIKeyIFOMVLIPQOOPMH-UHFFFAOYSA-N
MW509.27 g/mol
LogP4.20
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 3769593) has the molecular formula C23H13BrN2O7 and a molecular weight of 509.27 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID3769593
Molecular FormulaC23H13BrN2O7
Molecular Weight509.27 g/mol
Exact Mass507.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H13BrN2O7/c24-15-8-4-13(5-9-15)19(27)12-33-23(30)14-6-10-16(11-7-14)25-21(28)17-2-1-3-18(26(31)32)20(17)22(25)29/h1-11H,12H2
InChIKeyIFOMVLIPQOOPMH-UHFFFAOYSA-N
XLogP4.20
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 3769593) is [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is IFOMVLIPQOOPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN2O7/c24-15-8-4-13(5-9-15)19(27)12-33-23(30)14-6-10-16(11-7-14)25-21(28)17-2-1-3-18(26(31)32)20(17)22(25)29/h1-11H,12H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 509.27 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 3769593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).