[2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate

C18H16BrNO4 — CID 570863

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c1-12(20-17(22)14-5-3-2-4-6-14)18(23)24-11-16(21)13-7-9-15(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22)
InChIKeyKVAVXZOHBLBWEN-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.99
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate (PubChem CID 570863) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate
PubChem CID570863
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c1-12(20-17(22)14-5-3-2-4-6-14)18(23)24-11-16(21)13-7-9-15(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22)
InChIKeyKVAVXZOHBLBWEN-UHFFFAOYSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.99
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-benzamidopropanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate (CID 570863) is [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate is CC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate?
The InChIKey is KVAVXZOHBLBWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-12(20-17(22)14-5-3-2-4-6-14)18(23)24-11-16(21)13-7-9-15(19)10-8-13/h2-10,12H,11H2,1H3,(H,20,22).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-benzamidopropanoate has a molecular weight of 390.23 g/mol, XLogP of 2.99, 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-benzamidopropanoate is sourced from PubChem (CID 570863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).