4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid

C12H12BrNO4 — CID 79786902

IUPAC4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)C(Br)CC(=O)O)cc1
InChIInChI=1S/C12H12BrNO4/c1-7(15)14-9-4-2-8(3-5-9)12(18)10(13)6-11(16)17/h2-5,10H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyOIKHXKGBESSELQ-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.07
Rot. Bonds5

About 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid

4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid (PubChem CID 79786902) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid
PubChem CID79786902
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)C(Br)CC(=O)O)cc1
InChIInChI=1S/C12H12BrNO4/c1-7(15)14-9-4-2-8(3-5-9)12(18)10(13)6-11(16)17/h2-5,10H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyOIKHXKGBESSELQ-UHFFFAOYSA-N
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2R)-2-bromobutanoyl]phenyl]acetamide
CID 95380737
4-(4-acetamidophenyl)-3-bromobutanoic acid
CID 82351983
N-[4-(2-bromobutanoyl)phenyl]propanamide
CID 82136336
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
N-[4-(2-aminopropanoyl)phenyl]acetamide
CID 70449840
N-[4-(2-bromobutanoyl)phenyl]-2-ethylbutanamide
CID 82258769
4-acetamidobenzoyl chloride
CID 7010341
N-[4-[2-(dimethylamino)-3-phenylpropanoyl]phenyl]acetamide
CID 4534125
[(2S)-1-(4-acetamidophenyl)-1-oxo-3-phenylpropan-2-yl]-dimethylazanium
CID 2398171
(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid
CID 89472604

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid?
The IUPAC name of 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid (CID 79786902) is 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)C(Br)CC(=O)O)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid?
The InChIKey is OIKHXKGBESSELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-7(15)14-9-4-2-8(3-5-9)12(18)10(13)6-11(16)17/h2-5,10H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid?
4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid has a molecular weight of 314.14 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid is sourced from PubChem (CID 79786902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).