ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate

C18H19F3O4 — CID 134960477

IUPACethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccc(C(F)(F)F)cc2)CCCOC1=O
InChIInChI=1S/C18H19F3O4/c1-2-24-15(22)17(11-4-12-25-16(17)23)10-3-5-13-6-8-14(9-7-13)18(19,20)21/h3,5-9H,2,4,10-12H2,1H3/b5-3+/t17-/m0/s1
InChIKeyNVYFTXRPQBDEQJ-RCFWFJCLSA-N
MW356.34 g/mol
LogP4.00
Rot. Bonds5

About ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate

ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate (PubChem CID 134960477) has the molecular formula C18H19F3O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate
PubChem CID134960477
Molecular FormulaC18H19F3O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Nameethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccc(C(F)(F)F)cc2)CCCOC1=O
InChIInChI=1S/C18H19F3O4/c1-2-24-15(22)17(11-4-12-25-16(17)23)10-3-5-13-6-8-14(9-7-13)18(19,20)21/h3,5-9H,2,4,10-12H2,1H3/b5-3+/t17-/m0/s1
InChIKeyNVYFTXRPQBDEQJ-RCFWFJCLSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate?
The IUPAC name of ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate (CID 134960477) is ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccc(C(F)(F)F)cc2)CCCOC1=O.
What is the InChIKey of ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate?
The InChIKey is NVYFTXRPQBDEQJ-RCFWFJCLSA-N. The full InChI is InChI=1S/C18H19F3O4/c1-2-24-15(22)17(11-4-12-25-16(17)23)10-3-5-13-6-8-14(9-7-13)18(19,20)21/h3,5-9H,2,4,10-12H2,1H3/b5-3+/t17-/m0/s1.
What are the key properties of ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate?
ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate is sourced from PubChem (CID 134960477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).