(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one

C16H11BrClFO — CID 135240876

IUPAC(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/Br)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H11BrClFO/c1-10(20)15(11-4-8-14(19)9-5-11)16(17)12-2-6-13(18)7-3-12/h2-9H,1H3/b16-15-
InChIKeyGNEIZMMKPOIUEY-NXVVXOECSA-N
MW353.62 g/mol
LogP5.33
Rot. Bonds3

About (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one

(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one (PubChem CID 135240876) has the molecular formula C16H11BrClFO and a molecular weight of 353.62 g/mol. Its IUPAC name is (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one
PubChem CID135240876
Molecular FormulaC16H11BrClFO
Molecular Weight353.62 g/mol
Exact Mass351.97
IUPAC Name(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/Br)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H11BrClFO/c1-10(20)15(11-4-8-14(19)9-5-11)16(17)12-2-6-13(18)7-3-12/h2-9H,1H3/b16-15-
InChIKeyGNEIZMMKPOIUEY-NXVVXOECSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one 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

bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
1-[1,2-dibromo-2-(4-fluorophenyl)ethenyl]-4-fluorobenzene
CID 139674428
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
[1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
1-(4-chlorophenyl)-2-(2,4,6-trifluorophenyl)butane-1,3-dione
CID 86053587
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
N'-(4-chlorobenzoyl)-2,4-difluorobenzohydrazide
CID 8961402
1-chloro-4-[2,2-difluoro-1-(4-fluorophenyl)ethenyl]benzene
CID 11715966
2-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64643284
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
1-(4-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373147
4-chlorobenzoic acid;fluoromethane
CID 174932068

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one (CID 135240876) is (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one is CC(=O)/C(=C(/Br)c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one?
The InChIKey is GNEIZMMKPOIUEY-NXVVXOECSA-N. The full InChI is InChI=1S/C16H11BrClFO/c1-10(20)15(11-4-8-14(19)9-5-11)16(17)12-2-6-13(18)7-3-12/h2-9H,1H3/b16-15-.
What are the key properties of (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one?
(E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one has a molecular weight of 353.62 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-4-(4-chlorophenyl)-3-(4-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 135240876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).