ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate

C19H16FNO5 — CID 162742716

IUPACethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2ccc(F)cc2)cc(C#N)c1O
InChIInChI=1S/C19H16FNO5/c1-2-25-18(23)8-7-17(22)16-10-15(9-12(11-21)19(16)24)26-14-5-3-13(20)4-6-14/h3-6,9-10,24H,2,7-8H2,1H3
InChIKeyAJMYWJBPYJJFBN-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate

ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate (PubChem CID 162742716) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
PubChem CID162742716
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2ccc(F)cc2)cc(C#N)c1O
InChIInChI=1S/C19H16FNO5/c1-2-25-18(23)8-7-17(22)16-10-15(9-12(11-21)19(16)24)26-14-5-3-13(20)4-6-14/h3-6,9-10,24H,2,7-8H2,1H3
InChIKeyAJMYWJBPYJJFBN-UHFFFAOYSA-N
XLogP3.72
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[3-cyano-5-[(2,6-dimethylphenyl)methyl]-2-hydroxyphenyl]-4-oxobutanoate
CID 162742413
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
CID 79952676
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742556
ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742859
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
CID 87950444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate (CID 162742716) is ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(Oc2ccc(F)cc2)cc(C#N)c1O.
What is the InChIKey of ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
The InChIKey is AJMYWJBPYJJFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-2-25-18(23)8-7-17(22)16-10-15(9-12(11-21)19(16)24)26-14-5-3-13(20)4-6-14/h3-6,9-10,24H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate?
ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate has a molecular weight of 357.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-5-(4-fluorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 162742716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).