2-chloroethyl 2-phenylprop-2-enoate

C11H11ClO2 — CID 56997241

IUPAC2-chloroethyl 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCCCl)c1ccccc1
InChIInChI=1S/C11H11ClO2/c1-9(11(13)14-8-7-12)10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyXGWXNANDRFPEFL-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.48
Rot. Bonds4

About 2-chloroethyl 2-phenylprop-2-enoate

2-chloroethyl 2-phenylprop-2-enoate (PubChem CID 56997241) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-chloroethyl 2-phenylprop-2-enoate.

Molecular Properties

Compound Name2-chloroethyl 2-phenylprop-2-enoate
PubChem CID56997241
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name2-chloroethyl 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCCCl)c1ccccc1
InChIInChI=1S/C11H11ClO2/c1-9(11(13)14-8-7-12)10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyXGWXNANDRFPEFL-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethyl 2-phenylprop-2-enoate
CID 174271126
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
ethoxyethane;methyl 2-phenylprop-2-enoate
CID 174753576
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029
benzoic acid;2-chloroethanol
CID 86108582
propyl 2-(3-hydroxyphenyl)prop-2-enoate
CID 174372133
3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
CID 159091938
CID 159091938
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(2-phenylprop-2-enoyloxy)benzoic acid
CID 175331821

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-phenylprop-2-enoate?
The IUPAC name of 2-chloroethyl 2-phenylprop-2-enoate (CID 56997241) is 2-chloroethyl 2-phenylprop-2-enoate.
What is the SMILES notation for 2-chloroethyl 2-phenylprop-2-enoate?
The canonical SMILES for 2-chloroethyl 2-phenylprop-2-enoate is C=C(C(=O)OCCCl)c1ccccc1.
What is the InChIKey of 2-chloroethyl 2-phenylprop-2-enoate?
The InChIKey is XGWXNANDRFPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-9(11(13)14-8-7-12)10-5-3-2-4-6-10/h2-6H,1,7-8H2.
What are the key properties of 2-chloroethyl 2-phenylprop-2-enoate?
2-chloroethyl 2-phenylprop-2-enoate has a molecular weight of 210.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-phenylprop-2-enoate is sourced from PubChem (CID 56997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).