[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate

C19H21F3O6 — CID 44561622

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C19H21F3O6/c1-17(2,3)16(25)26-11-18(10-23)9-13(15(24)28-18)8-12-4-6-14(7-5-12)27-19(20,21)22/h4-8,23H,9-11H2,1-3H3/b13-8-
InChIKeyGQPIZXILFXCCNF-JYRVWZFOSA-N
MW402.37 g/mol
LogP3.24
Rot. Bonds5

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 44561622) has the molecular formula C19H21F3O6 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID44561622
Molecular FormulaC19H21F3O6
Molecular Weight402.37 g/mol
Exact Mass402.13
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C19H21F3O6/c1-17(2,3)16(25)26-11-18(10-23)9-13(15(24)28-18)8-12-4-6-14(7-5-12)27-19(20,21)22/h4-8,23H,9-11H2,1-3H3/b13-8-
InChIKeyGQPIZXILFXCCNF-JYRVWZFOSA-N
XLogP3.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,2-dimethylpropanoate
CID 44561619
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 44562162
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
CID 44562068
[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 46230973
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 162081901
5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74403639
ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
CID 132938050
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 44561622) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GQPIZXILFXCCNF-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H21F3O6/c1-17(2,3)16(25)26-11-18(10-23)9-13(15(24)28-18)8-12-4-6-14(7-5-12)27-19(20,21)22/h4-8,23H,9-11H2,1-3H3/b13-8-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 402.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44561622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).