ethyl 2-fluoro-2,4-diphenylbut-3-ynoate

C18H15FO2 — CID 14533826

IUPACethyl 2-fluoro-2,4-diphenylbut-3-ynoate
SMILESCCOC(=O)C(F)(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H15FO2/c1-2-21-17(20)18(19,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2H2,1H3
InChIKeyBFIIPTTYFQFIQY-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.47
Rot. Bonds3

About ethyl 2-fluoro-2,4-diphenylbut-3-ynoate

ethyl 2-fluoro-2,4-diphenylbut-3-ynoate (PubChem CID 14533826) has the molecular formula C18H15FO2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 2-fluoro-2,4-diphenylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2,4-diphenylbut-3-ynoate
PubChem CID14533826
Molecular FormulaC18H15FO2
Molecular Weight282.31 g/mol
Exact Mass282.11
IUPAC Nameethyl 2-fluoro-2,4-diphenylbut-3-ynoate
SMILESCCOC(=O)C(F)(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H15FO2/c1-2-21-17(20)18(19,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2H2,1H3
InChIKeyBFIIPTTYFQFIQY-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-hydroxy-10-phenyl-2-(trifluoromethyl)deca-3,5,7,9-tetraynoate
CID 134943720
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ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 174398683
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
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ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
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diethyl 2-methylsulfanyl-2-phenylpropanedioate
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CID 156904560
ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
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CID 86615568
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ethyl 2-phenoxy-2,2-diphenylacetate
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2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2,4-diphenylbut-3-ynoate?
The IUPAC name of ethyl 2-fluoro-2,4-diphenylbut-3-ynoate (CID 14533826) is ethyl 2-fluoro-2,4-diphenylbut-3-ynoate.
What is the SMILES notation for ethyl 2-fluoro-2,4-diphenylbut-3-ynoate?
The canonical SMILES for ethyl 2-fluoro-2,4-diphenylbut-3-ynoate is CCOC(=O)C(F)(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2,4-diphenylbut-3-ynoate?
The InChIKey is BFIIPTTYFQFIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO2/c1-2-21-17(20)18(19,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2,4-diphenylbut-3-ynoate?
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate has a molecular weight of 282.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2,4-diphenylbut-3-ynoate is sourced from PubChem (CID 14533826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).