[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H19F3O3 — CID 162393486

IUPAC[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H19F3O3/c1-3-10-17(15-11-6-4-7-12-15)26-18(24)19(25-2,20(21,22)23)16-13-8-5-9-14-16/h3-9,11-14,17H,1,10H2,2H3/t17-,19-/m0/s1
InChIKeyBOYYWSZWBVYVRR-HKUYNNGSSA-N
MW364.36 g/mol
LogP4.95
Rot. Bonds7

About [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 162393486) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID162393486
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H19F3O3/c1-3-10-17(15-11-6-4-7-12-15)26-18(24)19(25-2,20(21,22)23)16-13-8-5-9-14-16/h3-9,11-14,17H,1,10H2,2H3/t17-,19-/m0/s1
InChIKeyBOYYWSZWBVYVRR-HKUYNNGSSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-methyl-3-phenylglycidate
CID 6501
Dimenoxadol
CID 17036
Ethoxydiphenylacetic acid
CID 24119
Benzoin acetate
CID 95416
Mosher's acid
CID 86531
Ethyl diphenylglycolate
CID 96261
Diphenylmethoxyacetic acid
CID 30620
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011
Methyl 2-methoxy-2-phenylacetate
CID 344720
2-Methoxy-2-phenylpropanoic acid
CID 344895
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 162393486) is [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is BOYYWSZWBVYVRR-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-3-10-17(15-11-6-4-7-12-15)26-18(24)19(25-2,20(21,22)23)16-13-8-5-9-14-16/h3-9,11-14,17H,1,10H2,2H3/t17-,19-/m0/s1.
What are the key properties of [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 364.36 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 162393486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).