ethenyl 2-chloro-2-phenoxypropanoate

C11H11ClO3 — CID 139826819

IUPACethenyl 2-chloro-2-phenoxypropanoate
SMILESC=COC(=O)C(C)(Cl)Oc1ccccc1
InChIInChI=1S/C11H11ClO3/c1-3-14-10(13)11(2,12)15-9-7-5-4-6-8-9/h3-8H,1H2,2H3
InChIKeyOCBRCMPAHDBDMR-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.71
Rot. Bonds4

About ethenyl 2-chloro-2-phenoxypropanoate

ethenyl 2-chloro-2-phenoxypropanoate (PubChem CID 139826819) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethenyl 2-chloro-2-phenoxypropanoate.

Molecular Properties

Compound Nameethenyl 2-chloro-2-phenoxypropanoate
PubChem CID139826819
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethenyl 2-chloro-2-phenoxypropanoate
SMILESC=COC(=O)C(C)(Cl)Oc1ccccc1
InChIInChI=1S/C11H11ClO3/c1-3-14-10(13)11(2,12)15-9-7-5-4-6-8-9/h3-8H,1H2,2H3
InChIKeyOCBRCMPAHDBDMR-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethenyl 2-chloro-2-phenoxypropanoate 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

methyl 2-chloro-2-phenoxypropanoate
CID 21294963
ethenyl 2,2,2-triphenylacetate
CID 102123428
1-chloro-1-phenoxyethanol
CID 66681023
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
acetic acid;ethenyl 2,2-dimethylpropanoate
CID 162337931
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
tert-butyl 2-cyano-2-phenoxypropanoate
CID 139826805
ethenyl benzoate
CID 158178912
biphenylene;ethenyl hydrogen carbonate
CID 67591083
chloroethene;ethenyl acetate;phenol
CID 162207546
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-chloro-2-phenoxypropanoate?
The IUPAC name of ethenyl 2-chloro-2-phenoxypropanoate (CID 139826819) is ethenyl 2-chloro-2-phenoxypropanoate.
What is the SMILES notation for ethenyl 2-chloro-2-phenoxypropanoate?
The canonical SMILES for ethenyl 2-chloro-2-phenoxypropanoate is C=COC(=O)C(C)(Cl)Oc1ccccc1.
What is the InChIKey of ethenyl 2-chloro-2-phenoxypropanoate?
The InChIKey is OCBRCMPAHDBDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-14-10(13)11(2,12)15-9-7-5-4-6-8-9/h3-8H,1H2,2H3.
What are the key properties of ethenyl 2-chloro-2-phenoxypropanoate?
ethenyl 2-chloro-2-phenoxypropanoate has a molecular weight of 226.66 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-chloro-2-phenoxypropanoate is sourced from PubChem (CID 139826819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).