(E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one

C22H20BrOP — CID 12885465

IUPAC(E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one
SMILESCC(=O)/C=C/P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20BrOP/c1-19(24)17-18-25(23,20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3/b18-17+
InChIKeyXHTFROQQMXWFNK-ISLYRVAYSA-N
MW411.28 g/mol
LogP4.93
Rot. Bonds5

About (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one

(E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one (PubChem CID 12885465) has the molecular formula C22H20BrOP and a molecular weight of 411.28 g/mol. Its IUPAC name is (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one
PubChem CID12885465
Molecular FormulaC22H20BrOP
Molecular Weight411.28 g/mol
Exact Mass410.04
IUPAC Name(E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one
SMILESCC(=O)/C=C/P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20BrOP/c1-19(24)17-18-25(23,20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3/b18-17+
InChIKeyXHTFROQQMXWFNK-ISLYRVAYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]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

bromo-(2-methylprop-1-enyl)-triphenyl-λ5-phosphane
CID 140774468
1-[bromo(triphenyl)-λ5-phosphanyl]-4-methylpentan-2-one
CID 15016567
2-[[(E)-1-[bromo(triphenyl)-λ5-phosphanyl]prop-1-en-2-yl]amino]benzamide
CID 134868727
bromo-(4-methylpent-3-enyl)-triphenyl-lambda5-phosphane
CID 14336617
(E)-5-fluoren-9-ylidenepent-3-en-2-one
CID 177483732
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(E)-5-hydroxy-5,5-diphenylpent-3-en-2-one
CID 6268425
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
biphenylene;propan-2-one
CID 174440223
4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 87076183
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146

Frequently Asked Questions

What is the IUPAC name of (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one?
The IUPAC name of (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one (CID 12885465) is (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one is CC(=O)/C=C/P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one?
The InChIKey is XHTFROQQMXWFNK-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H20BrOP/c1-19(24)17-18-25(23,20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3/b18-17+.
What are the key properties of (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one?
(E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one has a molecular weight of 411.28 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bromo(triphenyl)-lambda5-phosphanyl]but-3-en-2-one is sourced from PubChem (CID 12885465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).