ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene

C16H18ClFO3 — CID 167498248

IUPACethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CCOC(=O)CC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H10ClFO3.C5H8/c1-2-16-11(15)6-10(14)8-4-3-7(13)5-9(8)12;1-3-5-4-2/h3-5H,2,6H2,1H3;3-5H,1H2,2H3/b;5-4-
InChIKeyJGTHGSIVLJBTDB-GUHKXDMSSA-N
MW312.77 g/mol
LogP4.36
Rot. Bonds5

About ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene

ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene (PubChem CID 167498248) has the molecular formula C16H18ClFO3 and a molecular weight of 312.77 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene
PubChem CID167498248
Molecular FormulaC16H18ClFO3
Molecular Weight312.77 g/mol
Exact Mass312.09
IUPAC Nameethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CCOC(=O)CC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H10ClFO3.C5H8/c1-2-16-11(15)6-10(14)8-4-3-7(13)5-9(8)12;1-3-5-4-2/h3-5H,2,6H2,1H3;3-5H,1H2,2H3/b;5-4-
InChIKeyJGTHGSIVLJBTDB-GUHKXDMSSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 24727643
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1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
CID 104503469
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-(2-chloro-4-fluorophenyl)-2-propan-2-yloxyethanone
CID 79567975
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene?
The IUPAC name of ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene (CID 167498248) is ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene.
What is the SMILES notation for ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene?
The canonical SMILES for ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene is C=C/C=C\C.CCOC(=O)CC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene?
The InChIKey is JGTHGSIVLJBTDB-GUHKXDMSSA-N. The full InChI is InChI=1S/C11H10ClFO3.C5H8/c1-2-16-11(15)6-10(14)8-4-3-7(13)5-9(8)12;1-3-5-4-2/h3-5H,2,6H2,1H3;3-5H,1H2,2H3/b;5-4-.
What are the key properties of ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene?
ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene has a molecular weight of 312.77 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene is sourced from PubChem (CID 167498248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).