ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate

C19H19FO3 — CID 102487735

IUPACethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)c1ccc(F)cc1)C(O)c1ccccc1
InChIInChI=1S/C19H19FO3/c1-3-23-19(22)17(18(21)15-7-5-4-6-8-15)13(2)14-9-11-16(20)12-10-14/h4-12,18,21H,3H2,1-2H3/b17-13-
InChIKeyBPCPAZCKFATXQA-LGMDPLHJSA-N
MW314.36 g/mol
LogP3.90
Rot. Bonds5

About ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate

ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate (PubChem CID 102487735) has the molecular formula C19H19FO3 and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate
PubChem CID102487735
Molecular FormulaC19H19FO3
Molecular Weight314.36 g/mol
Exact Mass314.13
IUPAC Nameethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)c1ccc(F)cc1)C(O)c1ccccc1
InChIInChI=1S/C19H19FO3/c1-3-23-19(22)17(18(21)15-7-5-4-6-8-15)13(2)14-9-11-16(20)12-10-14/h4-12,18,21H,3H2,1-2H3/b17-13-
InChIKeyBPCPAZCKFATXQA-LGMDPLHJSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate (CID 102487735) is ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate is CCOC(=O)/C(=C(/C)c1ccc(F)cc1)C(O)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate?
The InChIKey is BPCPAZCKFATXQA-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H19FO3/c1-3-23-19(22)17(18(21)15-7-5-4-6-8-15)13(2)14-9-11-16(20)12-10-14/h4-12,18,21H,3H2,1-2H3/b17-13-.
What are the key properties of ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate?
ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate is sourced from PubChem (CID 102487735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).