ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate

C13H14F2O3 — CID 10890504

IUPACethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate
SMILESCCOC(=O)C(C=C(F)F)C(O)c1ccccc1
InChIInChI=1S/C13H14F2O3/c1-2-18-13(17)10(8-11(14)15)12(16)9-6-4-3-5-7-9/h3-8,10,12,16H,2H2,1H3
InChIKeyOQJMMUVQKULRKP-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate

ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate (PubChem CID 10890504) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate
PubChem CID10890504
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate
SMILESCCOC(=O)C(C=C(F)F)C(O)c1ccccc1
InChIInChI=1S/C13H14F2O3/c1-2-18-13(17)10(8-11(14)15)12(16)9-6-4-3-5-7-9/h3-8,10,12,16H,2H2,1H3
InChIKeyOQJMMUVQKULRKP-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate
CID 146168764
diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
CID 14241585
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate
CID 10781606

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate?
The IUPAC name of ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate (CID 10890504) is ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate?
The canonical SMILES for ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate is CCOC(=O)C(C=C(F)F)C(O)c1ccccc1.
What is the InChIKey of ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate?
The InChIKey is OQJMMUVQKULRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-2-18-13(17)10(8-11(14)15)12(16)9-6-4-3-5-7-9/h3-8,10,12,16H,2H2,1H3.
What are the key properties of ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate?
ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate has a molecular weight of 256.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate is sourced from PubChem (CID 10890504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).