ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate

C20H19F3O4 — CID 102146612

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate
SMILESC=CCOc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C20H19F3O4/c1-3-12-27-17-11-10-15(13-16(17)14-8-6-5-7-9-14)19(25,20(21,22)23)18(24)26-4-2/h3,5-11,13,25H,1,4,12H2,2H3/t19-/m0/s1
InChIKeyQPSPQMOBKCOPMD-IBGZPJMESA-N
MW380.36 g/mol
LogP4.23
Rot. Bonds7

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate (PubChem CID 102146612) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate
PubChem CID102146612
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate
SMILESC=CCOc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C20H19F3O4/c1-3-12-27-17-11-10-15(13-16(17)14-8-6-5-7-9-14)19(25,20(21,22)23)18(24)26-4-2/h3,5-11,13,25H,1,4,12H2,2H3/t19-/m0/s1
InChIKeyQPSPQMOBKCOPMD-IBGZPJMESA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate (CID 102146612) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate is C=CCOc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1-c1ccccc1.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate?
The InChIKey is QPSPQMOBKCOPMD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19F3O4/c1-3-12-27-17-11-10-15(13-16(17)14-8-6-5-7-9-14)19(25,20(21,22)23)18(24)26-4-2/h3,5-11,13,25H,1,4,12H2,2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate has a molecular weight of 380.36 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-4-prop-2-enoxyphenyl)propanoate is sourced from PubChem (CID 102146612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).