ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate

C11H10ClFO2 — CID 91491190

IUPACethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H10ClFO2/c1-2-15-11(14)4-3-8-5-9(12)7-10(13)6-8/h3-7H,2H2,1H3
InChIKeyXQJDWMUVYLBYHG-UHFFFAOYSA-N
MW228.65 g/mol
LogP3.06
Rot. Bonds3

About ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate

ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate (PubChem CID 91491190) has the molecular formula C11H10ClFO2 and a molecular weight of 228.65 g/mol. Its IUPAC name is ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
PubChem CID91491190
Molecular FormulaC11H10ClFO2
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Nameethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H10ClFO2/c1-2-15-11(14)4-3-8-5-9(12)7-10(13)6-8/h3-7H,2H2,1H3
InChIKeyXQJDWMUVYLBYHG-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
CID 67059309
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate (CID 91491190) is ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate?
The InChIKey is XQJDWMUVYLBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO2/c1-2-15-11(14)4-3-8-5-9(12)7-10(13)6-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate?
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate has a molecular weight of 228.65 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 91491190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).