2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid

C20H14BrCl3F3NO3 — CID 90216628

IUPAC2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)O
InChIInChI=1S/C20H14BrCl3F3NO3/c1-9(19(30)31)28-18(29)12-4-2-10(6-14(12)21)3-5-13(20(25,26)27)11-7-15(22)17(24)16(23)8-11/h2-9,13H,1H3,(H,28,29)(H,30,31)/b5-3+
InChIKeyFSJKWGQNGNLVFF-HWKANZROSA-N
MW559.59 g/mol
LogP6.97
Rot. Bonds6

About 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 90216628) has the molecular formula C20H14BrCl3F3NO3 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
PubChem CID90216628
Molecular FormulaC20H14BrCl3F3NO3
Molecular Weight559.59 g/mol
Exact Mass556.92
IUPAC Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)O
InChIInChI=1S/C20H14BrCl3F3NO3/c1-9(19(30)31)28-18(29)12-4-2-10(6-14(12)21)3-5-13(20(25,26)27)11-7-15(22)17(24)16(23)8-11/h2-9,13H,1H3,(H,28,29)(H,30,31)/b5-3+
InChIKeyFSJKWGQNGNLVFF-HWKANZROSA-N
XLogP6.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid (CID 90216628) is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)O.
What is the InChIKey of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid?
The InChIKey is FSJKWGQNGNLVFF-HWKANZROSA-N. The full InChI is InChI=1S/C20H14BrCl3F3NO3/c1-9(19(30)31)28-18(29)12-4-2-10(6-14(12)21)3-5-13(20(25,26)27)11-7-15(22)17(24)16(23)8-11/h2-9,13H,1H3,(H,28,29)(H,30,31)/b5-3+.
What are the key properties of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid?
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 559.59 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 90216628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).