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

C22H19F3O5 — CID 44562130

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1
InChIInChI=1S/C22H19F3O5/c1-14-2-6-16(7-3-14)19(27)29-13-21(12-26)11-17(20(28)30-21)10-15-4-8-18(9-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b17-10-
InChIKeyRTIZMKSGLCTBFX-YVLHZVERSA-N
MW420.38 g/mol
LogP3.93
Rot. Bonds5

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

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 44562130) has the molecular formula C22H19F3O5 and a molecular weight of 420.38 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID44562130
Molecular FormulaC22H19F3O5
Molecular Weight420.38 g/mol
Exact Mass420.12
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1
InChIInChI=1S/C22H19F3O5/c1-14-2-6-16(7-3-14)19(27)29-13-21(12-26)11-17(20(28)30-21)10-15-4-8-18(9-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b17-10-
InChIKeyRTIZMKSGLCTBFX-YVLHZVERSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.93
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)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate (CID 44562130) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is RTIZMKSGLCTBFX-YVLHZVERSA-N. The full InChI is InChI=1S/C22H19F3O5/c1-14-2-6-16(7-3-14)19(27)29-13-21(12-26)11-17(20(28)30-21)10-15-4-8-18(9-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b17-10-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 420.38 g/mol, XLogP of 3.93, 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-methylbenzoate is sourced from PubChem (CID 44562130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).