[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate

C22H15BrClNO4 — CID 71460502

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrClNO4/c23-17-3-1-2-16(12-17)21(27)25-19-10-6-15(7-11-19)22(28)29-13-20(26)14-4-8-18(24)9-5-14/h1-12H,13H2,(H,25,27)
InChIKeyJJRIUMZXMAWBNV-UHFFFAOYSA-N
MW472.72 g/mol
LogP5.39
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate (PubChem CID 71460502) has the molecular formula C22H15BrClNO4 and a molecular weight of 472.72 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate
PubChem CID71460502
Molecular FormulaC22H15BrClNO4
Molecular Weight472.72 g/mol
Exact Mass470.99
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15BrClNO4/c23-17-3-1-2-16(12-17)21(27)25-19-10-6-15(7-11-19)22(28)29-13-20(26)14-4-8-18(24)9-5-14/h1-12H,13H2,(H,25,27)
InChIKeyJJRIUMZXMAWBNV-UHFFFAOYSA-N
XLogP5.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate (CID 71460502) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate is O=C(COC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate?
The InChIKey is JJRIUMZXMAWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClNO4/c23-17-3-1-2-16(12-17)21(27)25-19-10-6-15(7-11-19)22(28)29-13-20(26)14-4-8-18(24)9-5-14/h1-12H,13H2,(H,25,27).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate has a molecular weight of 472.72 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-bromobenzoyl)amino]benzoate is sourced from PubChem (CID 71460502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).