[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

C22H19F3O6 — CID 44562012

IUPAC[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(/C=C2/CC(CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1
InChIInChI=1S/C22H19F3O6/c1-29-18-8-2-14(3-9-18)10-16-11-21(12-26,31-20(16)28)13-30-19(27)15-4-6-17(7-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b16-10-
InChIKeySWFSVQVZKSYKNO-YBEGLDIGSA-N
MW436.38 g/mol
LogP3.63
Rot. Bonds6

About [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 44562012) has the molecular formula C22H19F3O6 and a molecular weight of 436.38 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID44562012
Molecular FormulaC22H19F3O6
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(/C=C2/CC(CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1
InChIInChI=1S/C22H19F3O6/c1-29-18-8-2-14(3-9-18)10-16-11-21(12-26,31-20(16)28)13-30-19(27)15-4-6-17(7-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b16-10-
InChIKeySWFSVQVZKSYKNO-YBEGLDIGSA-N
XLogP3.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (CID 44562012) is [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is COc1ccc(/C=C2/CC(CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is SWFSVQVZKSYKNO-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H19F3O6/c1-29-18-8-2-14(3-9-18)10-16-11-21(12-26,31-20(16)28)13-30-19(27)15-4-6-17(7-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b16-10-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 436.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 44562012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).