4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one

C10H8Cl2O2 — CID 69381328

IUPAC4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2O2/c1-6(13)5-9(14)7-3-2-4-8(11)10(7)12/h2-5,14H,1H3
InChIKeyJGTGQBKREJAQHV-UHFFFAOYSA-N
MW231.08 g/mol
LogP3.48
Rot. Bonds2

About 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one

4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one (PubChem CID 69381328) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
PubChem CID69381328
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Name4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C10H8Cl2O2/c1-6(13)5-9(14)7-3-2-4-8(11)10(7)12/h2-5,14H,1H3
InChIKeyJGTGQBKREJAQHV-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2,3-dichlorophenyl)-4-hydroxybut-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

(Z)-4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
CID 58913668
(Z)-4-amino-2-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
CID 19910847
(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10563257
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
2,3-dichlorobenzamide;hydron
CID 69226563
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione
CID 69255292
2-amino-3-(2,3-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 68607874
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
(Z)-3-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421682
4-[(2,3-dichlorobenzoyl)-methylamino]benzoic acid
CID 104698174

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one (CID 69381328) is 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one is CC(=O)C=C(O)c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one?
The InChIKey is JGTGQBKREJAQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c1-6(13)5-9(14)7-3-2-4-8(11)10(7)12/h2-5,14H,1H3.
What are the key properties of 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one?
4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one has a molecular weight of 231.08 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 69381328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).