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

C20H20F6O5 — CID 44561620

IUPAC[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C20H20F6O5/c1-17(2,3)16(29)30-10-18(9-27)8-12(15(28)31-18)4-11-5-13(19(21,22)23)7-14(6-11)20(24,25)26/h4-7,27H,8-10H2,1-3H3/b12-4-
InChIKeyKMPGRUZTTGQTAZ-QCDXTXTGSA-N
MW454.36 g/mol
LogP4.37
Rot. Bonds4

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

[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 44561620) has the molecular formula C20H20F6O5 and a molecular weight of 454.36 g/mol. Its IUPAC name is [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID44561620
Molecular FormulaC20H20F6O5
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C20H20F6O5/c1-17(2,3)16(29)30-10-18(9-27)8-12(15(28)31-18)4-11-5-13(19(21,22)23)7-14(6-11)20(24,25)26/h4-7,27H,8-10H2,1-3H3/b12-4-
InChIKeyKMPGRUZTTGQTAZ-QCDXTXTGSA-N
XLogP4.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.37
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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Related Compounds

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate
CID 10048207
(Z)-[2-(hydroxymethyl)-4-octylidene-5-oxo-2,3-dihydrofur-2-yl]methyl 3-phenylpropanoate
CID 11516608
(E)-[2-(hydroxymethyl)-4-octylidene-5-oxo-2,3-dihydrofur-2-yl]methyl 3-phenylpropanoate
CID 11531194
(E)-[2-(hydroxymethyl)-5-oxo-4-(phenylmethylene)-2,3-dihydrofur-2-yl]methyl 4-methyl-3-(methylethyl)pentanoate
CID 11545267
(E)-[2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)-2,3-dihydrofur-2-yl]methyl 4-methyl-3-(methylethyl)pentanoate
CID 11581855
(E)-[2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)-2,3-dihydrofur-2-yl]methyl 4-methyl-3-(methylethyl)pentanoate
CID 11603769
(E)-[4-heptylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl 4-phenylbutanoate
CID 11639658
(Z)-[4-heptylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl 4-phenylbutanoate
CID 11646765
rac-(Z)-(2-(Hydroxymethyl)-5-oxo-4-{[2-(trifluoromethyl)phenyl]-methylene}-2-2,3-dihydrofuryl)methyl 2-Methylpropanoate
CID 25053330
(E)-(2-(hydroxymethyl)-5-oxo-4-(4-(trifluoromethyl)benzylidene)tetrahydrofuran-2-yl)methyl 2-propylpentanoate
CID 25053461
(E)-(4-(4-fluorobenzylidene)-2-(hydroxymethyl)-5-oxotetrahydrofuran-2-yl)methyl 2-propylpentanoate
CID 25053525
[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
CID 44561611

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 44561620) is [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(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 2,2-dimethylpropanoate?
The InChIKey is KMPGRUZTTGQTAZ-QCDXTXTGSA-N. The full InChI is InChI=1S/C20H20F6O5/c1-17(2,3)16(29)30-10-18(9-27)8-12(15(28)31-18)4-11-5-13(19(21,22)23)7-14(6-11)20(24,25)26/h4-7,27H,8-10H2,1-3H3/b12-4-.
What are the key properties of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 454.36 g/mol, XLogP of 4.37, 4 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 2,2-dimethylpropanoate is sourced from PubChem (CID 44561620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).