[2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate

C19H18BrNO4 — CID 570930

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate
SMILESCC(C)(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO4/c1-19(2,21-17(23)14-6-4-3-5-7-14)18(24)25-12-16(22)13-8-10-15(20)11-9-13/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyHUTCJRDAIYDLFU-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.38
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate (PubChem CID 570930) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate
PubChem CID570930
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate
SMILESCC(C)(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO4/c1-19(2,21-17(23)14-6-4-3-5-7-14)18(24)25-12-16(22)13-8-10-15(20)11-9-13/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyHUTCJRDAIYDLFU-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate (CID 570930) is [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate is CC(C)(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate?
The InChIKey is HUTCJRDAIYDLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-19(2,21-17(23)14-6-4-3-5-7-14)18(24)25-12-16(22)13-8-10-15(20)11-9-13/h3-11H,12H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate has a molecular weight of 404.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-benzamido-2-methylpropanoate is sourced from PubChem (CID 570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).