3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one

C11H11ClO2 — CID 11790495

IUPAC3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3
InChIKeyJIROGNRDKVCNAQ-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.52
Rot. Bonds3

About 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one

3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one (PubChem CID 11790495) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
PubChem CID11790495
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3
InChIKeyJIROGNRDKVCNAQ-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)-hydroxymethyl]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

4-Chloromandelic acid
CID 10299
Benzenemethanol, 4-chloro-alpha-methyl-
CID 18825
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
Benzenemethanol, 4-chloro-alpha-(1-methylethyl)-
CID 202426
Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
4-Chloro-alpha-ethylbenzenemethanol
CID 83774
1-(4-Chlorophenyl)ethane-1,2-diol
CID 101107
(R)-1-(4-chlorophenyl)-1-propanol
CID 10080818
NCS-356 sodium
CID 23681234
Stk329392
CID 11041240
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
1,2-Bis(4-chlorophenyl)-2-hydroxyethanone
CID 219286

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one (CID 11790495) is 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one is C=C(C(C)=O)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
The InChIKey is JIROGNRDKVCNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3.
What are the key properties of 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one has a molecular weight of 210.66 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one is sourced from PubChem (CID 11790495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).