diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate

C21H22F6O4 — CID 24881493

IUPACdiethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C21H22F6O4/c1-4-30-17(28)19(18(29)31-5-2)10-12(3)14(11-19)6-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h6-9,12H,4-5,10-11H2,1-3H3/b14-6-
InChIKeyLFUJNHIAOALQOQ-NSIKDUERSA-N
MW452.39 g/mol
LogP5.65
Rot. Bonds5

About diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate

diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 24881493) has the molecular formula C21H22F6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID24881493
Molecular FormulaC21H22F6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Namediethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C21H22F6O4/c1-4-30-17(28)19(18(29)31-5-2)10-12(3)14(11-19)6-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h6-9,12H,4-5,10-11H2,1-3H3/b14-6-
InChIKeyLFUJNHIAOALQOQ-NSIKDUERSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
Diethyl 2-(3-(trifluoromethyl)benzyl)malonate
CID 53401794
diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037660
Diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259531
diethyl (3E)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 134941038
dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
CID 134955442
diethyl 2-prop-2-enyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
CID 134955443
diethyl 2-benzyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
CID 134955444
dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
CID 154715495
dimethyl (4E)-4-[chloro(phenyl)methylidene]-3-methyl-3-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 164676703
Diethyl 2-[3,4,4,4-tetrafluoro-1-phenyl-3-(trifluoromethyl)butyl]propanedioate
CID 164682767

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate (CID 24881493) is diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1.
What is the InChIKey of diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is LFUJNHIAOALQOQ-NSIKDUERSA-N. The full InChI is InChI=1S/C21H22F6O4/c1-4-30-17(28)19(18(29)31-5-2)10-12(3)14(11-19)6-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h6-9,12H,4-5,10-11H2,1-3H3/b14-6-.
What are the key properties of diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate?
diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 452.39 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 24881493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).