[2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

C24H19BrFNO4 — CID 2933567

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)C(CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrFNO4/c25-18-8-6-17(7-9-18)23(29)15-31-24(30)21(27-20-12-10-19(26)11-13-20)14-22(28)16-4-2-1-3-5-16/h1-13,21,27H,14-15H2
InChIKeyMHCQJZFPDYMVLP-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.07
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2933567) has the molecular formula C24H19BrFNO4 and a molecular weight of 484.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2933567
Molecular FormulaC24H19BrFNO4
Molecular Weight484.32 g/mol
Exact Mass483.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)C(CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrFNO4/c25-18-8-6-17(7-9-18)23(29)15-31-24(30)21(27-20-12-10-19(26)11-13-20)14-22(28)16-4-2-1-3-5-16/h1-13,21,27H,14-15H2
InChIKeyMHCQJZFPDYMVLP-UHFFFAOYSA-N
XLogP5.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (CID 2933567) is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is O=C(COC(=O)C(CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is MHCQJZFPDYMVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO4/c25-18-8-6-17(7-9-18)23(29)15-31-24(30)21(27-20-12-10-19(26)11-13-20)14-22(28)16-4-2-1-3-5-16/h1-13,21,27H,14-15H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 484.32 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2933567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).