[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate

C19H18F6O5 — CID 44561763

IUPAC[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C19H18F6O5/c1-10(2)15(27)29-9-17(8-26)7-12(16(28)30-17)3-11-4-13(18(20,21)22)6-14(5-11)19(23,24)25/h3-6,10,26H,7-9H2,1-2H3/b12-3-
InChIKeyBYHGFZFCZNWEAU-BASWHVEKSA-N
MW440.34 g/mol
LogP3.98
Rot. Bonds5

About [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate

[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 44561763) has the molecular formula C19H18F6O5 and a molecular weight of 440.34 g/mol. Its IUPAC name is [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
PubChem CID44561763
Molecular FormulaC19H18F6O5
Molecular Weight440.34 g/mol
Exact Mass440.11
IUPAC Name[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C19H18F6O5/c1-10(2)15(27)29-9-17(8-26)7-12(16(28)30-17)3-11-4-13(18(20,21)22)6-14(5-11)19(23,24)25/h3-6,10,26H,7-9H2,1-2H3/b12-3-
InChIKeyBYHGFZFCZNWEAU-BASWHVEKSA-N
XLogP3.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate (CID 44561763) is [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is BYHGFZFCZNWEAU-BASWHVEKSA-N. The full InChI is InChI=1S/C19H18F6O5/c1-10(2)15(27)29-9-17(8-26)7-12(16(28)30-17)3-11-4-13(18(20,21)22)6-14(5-11)19(23,24)25/h3-6,10,26H,7-9H2,1-2H3/b12-3-.
What are the key properties of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 440.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 44561763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).