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

C22H15Br2NO4 — CID 4603519

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2NO4/c23-17-8-4-14(5-9-17)20(26)13-29-22(28)16-2-1-3-19(12-16)25-21(27)15-6-10-18(24)11-7-15/h1-12H,13H2,(H,25,27)
InChIKeyKMPHWBAIDITXBF-UHFFFAOYSA-N
MW517.17 g/mol
LogP5.50
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate (PubChem CID 4603519) has the molecular formula C22H15Br2NO4 and a molecular weight of 517.17 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate
PubChem CID4603519
Molecular FormulaC22H15Br2NO4
Molecular Weight517.17 g/mol
Exact Mass514.94
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2NO4/c23-17-8-4-14(5-9-17)20(26)13-29-22(28)16-2-1-3-19(12-16)25-21(27)15-6-10-18(24)11-7-15/h1-12H,13H2,(H,25,27)
InChIKeyKMPHWBAIDITXBF-UHFFFAOYSA-N
XLogP5.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
2-Oxo-2-phenylethyl 2-hydroxyquinoline-4-carboxylate
CID 684408
2-[(2-Fluorophenyl)amino]-2-oxoethyl 2-bromobenzoate
CID 1667614
[2-(4-Fluoroanilino)-2-oxoethyl] 2-bromobenzoate
CID 1711221
2-(4-Chlorophenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 1216563
2-(4-Methylphenyl)-2-oxoethyl 3-[(4-bromobenzoyl)amino]benzoate
CID 1216564
2-(4-Bromophenyl)-2-oxoethyl {[2-(4-bromoanilino)-2-oxoethyl]sulfanyl}acetate
CID 1825987
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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate (CID 4603519) is [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate is O=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
The InChIKey is KMPHWBAIDITXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2NO4/c23-17-8-4-14(5-9-17)20(26)13-29-22(28)16-2-1-3-19(12-16)25-21(27)15-6-10-18(24)11-7-15/h1-12H,13H2,(H,25,27).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]benzoate has a molecular weight of 517.17 g/mol, XLogP of 5.50, 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] 3-[(4-bromobenzoyl)amino]benzoate is sourced from PubChem (CID 4603519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).