4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid

C₁₆H₁₂Br₂O₃ — CID 141312200

About 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid

4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 141312200) has the molecular formula C₁₆H₁₂Br₂O₃ and a molecular weight of 412.08 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid
• PubChem CID: 141312200
• Molecular Formula: C₁₆H₁₂Br₂O₃
• Molecular Weight: 412.08 g/mol
• Exact Mass: 409.92
• IUPAC Name: 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1
• InChI: InChI=1S/C16H12Br2O3/c17-11-3-1-10(2-4-11)13-6-5-12(18)9-14(13)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
• InChIKey: MUQBWMDMRFVZOI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.08
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid (CID 141312200) is 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1.

What is the InChIKey of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?

The InChIKey is MUQBWMDMRFVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c17-11-3-1-10(2-4-11)13-6-5-12(18)9-14(13)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21).

What are the key properties of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?

4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 412.08 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 141312200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141312200 — identifiers, structure, computed properties (public domain)

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