[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

C22H16F6O5 — CID 44562128

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F6O5/c23-21(24,25)16-5-1-13(2-6-16)9-15-10-20(11-29,33-19(15)31)12-32-18(30)14-3-7-17(8-4-14)22(26,27)28/h1-9,29H,10-12H2/b15-9-
InChIKeyIGGYDDIASLLQTA-DHDCSXOGSA-N
MW474.35 g/mol
LogP4.64
Rot. Bonds5

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 44562128) has the molecular formula C22H16F6O5 and a molecular weight of 474.35 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID44562128
Molecular FormulaC22H16F6O5
Molecular Weight474.35 g/mol
Exact Mass474.09
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F6O5/c23-21(24,25)16-5-1-13(2-6-16)9-15-10-20(11-29,33-19(15)31)12-32-18(30)14-3-7-17(8-4-14)22(26,27)28/h1-9,29H,10-12H2/b15-9-
InChIKeyIGGYDDIASLLQTA-DHDCSXOGSA-N
XLogP4.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

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(2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate
CID 9821015
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CID 14890283
Benzoic acid 4-decylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470625
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CID 5470626
(Z)-{2-(hydroxymethyl)-4-[4-methyl-3-(methylethyl)pentylidene]-5-oxo-2,3-dihydrofur-2-yl}methyl benzoate
CID 5470629

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (CID 44562128) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is O=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is IGGYDDIASLLQTA-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H16F6O5/c23-21(24,25)16-5-1-13(2-6-16)9-15-10-20(11-29,33-19(15)31)12-32-18(30)14-3-7-17(8-4-14)22(26,27)28/h1-9,29H,10-12H2/b15-9-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 474.35 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 44562128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).