ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate

C12H13FO3 — CID 121013432

IUPACethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
SMILESC=C(c1ccc(F)cc1)C(O)C(=O)OCC
InChIInChI=1S/C12H13FO3/c1-3-16-12(15)11(14)8(2)9-4-6-10(13)7-5-9/h4-7,11,14H,2-3H2,1H3
InChIKeyYBZALDYTIBAQHS-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.76
Rot. Bonds4

About ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate

ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate (PubChem CID 121013432) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
PubChem CID121013432
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
SMILESC=C(c1ccc(F)cc1)C(O)C(=O)OCC
InChIInChI=1S/C12H13FO3/c1-3-16-12(15)11(14)8(2)9-4-6-10(13)7-5-9/h4-7,11,14H,2-3H2,1H3
InChIKeyYBZALDYTIBAQHS-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-[(4-fluorobenzoyl)amino]-2-methylidenebutanoate
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ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
ethyl 4-[(4-fluorophenyl)methyl]benzoate
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ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
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ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 2-(4-fluorobenzoyl)iminoacetate
CID 10889516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate (CID 121013432) is ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate is C=C(c1ccc(F)cc1)C(O)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate?
The InChIKey is YBZALDYTIBAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-16-12(15)11(14)8(2)9-4-6-10(13)7-5-9/h4-7,11,14H,2-3H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate?
ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate has a molecular weight of 224.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate is sourced from PubChem (CID 121013432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).