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

C23H18BrNO4 — CID 1216564

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C23H18BrNO4/c1-15-5-7-16(8-6-15)21(26)14-29-23(28)18-3-2-4-20(13-18)25-22(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3,(H,25,27)
InChIKeyBHAMCCHTKMXXMD-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.05
Rot. Bonds6

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

[2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate (PubChem CID 1216564) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate
PubChem CID1216564
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C23H18BrNO4/c1-15-5-7-16(8-6-15)21(26)14-29-23(28)18-3-2-4-20(13-18)25-22(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3,(H,25,27)
InChIKeyBHAMCCHTKMXXMD-UHFFFAOYSA-N
XLogP5.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate with MolForge

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Related Compounds

Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 955509
2-(4-Chlorophenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 1216563
2-(4-Bromophenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 4603519
2-(4-Methylphenyl)-2-oxoethyl 3-(acetylamino)-4-methylbenzoate
CID 887497
2-Oxo-2-phenylethyl 4-methyl-3-(propionylamino)benzoate
CID 902715
2-(4-Bromophenyl)-2-oxoethyl 2-hydroxyquinoline-4-carboxylate
CID 1100770
Phenacyl 3-acetamido-4-methylbenzoate
CID 2067824
2-(4-Methylphenyl)-2-oxo-1-phenylethyl 4-[(3-methylphenyl)amino]-4-oxobutanoate
CID 2926066
2-(4-Methylphenyl)-2-oxo-1-phenylethyl 3-(acetylamino)benzoate
CID 2926436
2-Oxo-1,2-diphenylethyl 3-(acetylamino)-4-methylbenzoate
CID 2934084
2-Oxo-1,2-diphenylethyl 4-anilino-4-oxobutanoate
CID 3301428

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate (CID 1216564) is [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate is Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
The InChIKey is BHAMCCHTKMXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-15-5-7-16(8-6-15)21(26)14-29-23(28)18-3-2-4-20(13-18)25-22(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3,(H,25,27).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate has a molecular weight of 452.30 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate is sourced from PubChem (CID 1216564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).