2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid

C16H14BrNO3 — CID 2931719

IUPAC2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(Nc1ccc(Br)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H14BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21)
InChIKeyXMGNQAJSAZVAPS-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid

2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid (PubChem CID 2931719) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid
PubChem CID2931719
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(Nc1ccc(Br)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H14BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21)
InChIKeyXMGNQAJSAZVAPS-UHFFFAOYSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid (CID 2931719) is 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid is O=C(CC(Nc1ccc(Br)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is XMGNQAJSAZVAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21).
What are the key properties of 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid?
2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 2931719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).