ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate

C20H19ClO4 — CID 15907674

IUPACethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate
SMILESC=CCc1cc(Cl)ccc1OC(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C20H19ClO4/c1-3-8-15-13-16(21)11-12-17(15)25-19(20(23)24-4-2)18(22)14-9-6-5-7-10-14/h3,5-7,9-13,19H,1,4,8H2,2H3
InChIKeyDYKZNWSNJHHIMO-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.26
Rot. Bonds8

About ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate

ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate (PubChem CID 15907674) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate
PubChem CID15907674
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate
SMILESC=CCc1cc(Cl)ccc1OC(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C20H19ClO4/c1-3-8-15-13-16(21)11-12-17(15)25-19(20(23)24-4-2)18(22)14-9-6-5-7-10-14/h3,5-7,9-13,19H,1,4,8H2,2H3
InChIKeyDYKZNWSNJHHIMO-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
CID 129384042
1-(4-methylphenyl)-2-(2-prop-2-enylphenoxy)propan-1-one
CID 62034186
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
diethyl 2-[2-(hydroxymethyl)phenoxy]propanedioate
CID 139661476
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
methyl 2-(4-chloro-2-prop-2-enylphenoxy)acetate
CID 69275051
2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
CID 63566899
1-(2-prop-2-enylphenoxy)propan-1-ol
CID 70371312
methyl 2-(2-prop-2-enylphenoxy)butanoate
CID 59918636
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate (CID 15907674) is ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate is C=CCc1cc(Cl)ccc1OC(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate?
The InChIKey is DYKZNWSNJHHIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-8-15-13-16(21)11-12-17(15)25-19(20(23)24-4-2)18(22)14-9-6-5-7-10-14/h3,5-7,9-13,19H,1,4,8H2,2H3.
What are the key properties of ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate?
ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate has a molecular weight of 358.82 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 15907674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).