[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

C23H18BrNO4 — CID 2706273

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H18BrNO4/c1-25(18-7-3-2-4-8-18)22(27)19-9-5-6-10-20(19)23(28)29-15-21(26)16-11-13-17(24)14-12-16/h2-14H,15H2,1H3
InChIKeyVQIZKWPZESPDGK-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.77
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 2706273) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID2706273
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C23H18BrNO4/c1-25(18-7-3-2-4-8-18)22(27)19-9-5-6-10-20(19)23(28)29-15-21(26)16-11-13-17(24)14-12-16/h2-14H,15H2,1H3
InChIKeyVQIZKWPZESPDGK-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 2706273) is [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is VQIZKWPZESPDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-25(18-7-3-2-4-8-18)22(27)19-9-5-6-10-20(19)23(28)29-15-21(26)16-11-13-17(24)14-12-16/h2-14H,15H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 452.30 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 2706273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).