ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate

C21H19FO4 — CID 164670607

IUPACethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](c2ccccc2F)C(=O)C=C1c1ccccc1
InChIInChI=1S/C21H19FO4/c1-2-26-20(24)21(25)13-16(15-10-6-7-11-18(15)22)19(23)12-17(21)14-8-4-3-5-9-14/h3-12,16,25H,2,13H2,1H3/t16-,21+/m1/s1
InChIKeySSRMXWFMLAKOEI-IERDGZPVSA-N
MW354.38 g/mol
LogP3.26
Rot. Bonds4

About ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate

ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 164670607) has the molecular formula C21H19FO4 and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
PubChem CID164670607
Molecular FormulaC21H19FO4
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Nameethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](c2ccccc2F)C(=O)C=C1c1ccccc1
InChIInChI=1S/C21H19FO4/c1-2-26-20(24)21(25)13-16(15-10-6-7-11-18(15)22)19(23)12-17(21)14-8-4-3-5-9-14/h3-12,16,25H,2,13H2,1H3/t16-,21+/m1/s1
InChIKeySSRMXWFMLAKOEI-IERDGZPVSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 96261
[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
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Propan-2-yl 3-(4-fluorophenyl)-2,3-dihydroxy-2-(4-methylphenyl)propanoate
CID 53383611
Ibuverine
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ethyl 3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
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CID 177850113
Methyl 2-(2-fluoro-4-biphenylyl)-2-hydroxypropionate
CID 20559791
Methyl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 139255821
ethyl (2S)-2-(2-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 138979287
ethyl (2S)-2-(2-fluorophenyl)-2-(4-fluorophenyl)-2-hydroxyacetate
CID 138979288
2-[(4-Fluorophenyl)(4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)methyl]-3-hydroxynaphthalene-1,4-dione
CID 155803499
2-[(2-Fluorophenyl)(4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)methyl]-3-hydroxynaphthalene-1,4-dione
CID 155803501

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate (CID 164670607) is ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate is CCOC(=O)[C@]1(O)C[C@H](c2ccccc2F)C(=O)C=C1c1ccccc1.
What is the InChIKey of ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is SSRMXWFMLAKOEI-IERDGZPVSA-N. The full InChI is InChI=1S/C21H19FO4/c1-2-26-20(24)21(25)13-16(15-10-6-7-11-18(15)22)19(23)12-17(21)14-8-4-3-5-9-14/h3-12,16,25H,2,13H2,1H3/t16-,21+/m1/s1.
What are the key properties of ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 164670607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).