4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one

C10H8Cl2O2 — CID 67020007

IUPAC4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(Cl)ccc(O)c1Cl
InChIInChI=1S/C10H8Cl2O2/c1-6(13)2-3-7-8(11)4-5-9(14)10(7)12/h2-5,14H,1H3
InChIKeyKDADTRFHXJYHOX-UHFFFAOYSA-N
MW231.08 g/mol
LogP3.30
Rot. Bonds2

About 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one

4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one (PubChem CID 67020007) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
PubChem CID67020007
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Name4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(Cl)ccc(O)c1Cl
InChIInChI=1S/C10H8Cl2O2/c1-6(13)2-3-7-8(11)4-5-9(14)10(7)12/h2-5,14H,1H3
InChIKeyKDADTRFHXJYHOX-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,6-dichloro-3-hydroxyphenyl)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

(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
CID 67086478
(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
CID 131241877
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
hexa-3,5-dien-2-one;phenol;2,3,4-trichlorophenol
CID 173397616
(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879
ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
CID 142406903
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one
CID 137402991
2,4-dichloro-3-(propan-2-ylideneamino)phenol
CID 3018939

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one?
The IUPAC name of 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one (CID 67020007) is 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one?
The canonical SMILES for 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one is CC(=O)C=Cc1c(Cl)ccc(O)c1Cl.
What is the InChIKey of 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one?
The InChIKey is KDADTRFHXJYHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c1-6(13)2-3-7-8(11)4-5-9(14)10(7)12/h2-5,14H,1H3.
What are the key properties of 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one?
4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one has a molecular weight of 231.08 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one is sourced from PubChem (CID 67020007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).