diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate

C20H21F3O4 — CID 11315053

IUPACdiethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
SMILESC#CCC(C/C=C/c1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H21F3O4/c1-4-13-19(17(24)26-5-2,18(25)27-6-3)14-7-8-15-9-11-16(12-10-15)20(21,22)23/h1,7-12H,5-6,13-14H2,2-3H3/b8-7+
InChIKeyCFDURVFRYCETRE-BQYQJAHWSA-N
MW382.38 g/mol
LogP4.24
Rot. Bonds8

About diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate

diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate (PubChem CID 11315053) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
PubChem CID11315053
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Namediethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
SMILESC#CCC(C/C=C/c1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H21F3O4/c1-4-13-19(17(24)26-5-2,18(25)27-6-3)14-7-8-15-9-11-16(12-10-15)20(21,22)23/h1,7-12H,5-6,13-14H2,2-3H3/b8-7+
InChIKeyCFDURVFRYCETRE-BQYQJAHWSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 102104830
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 11244970

Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate (CID 11315053) is diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate is C#CCC(C/C=C/c1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
The InChIKey is CFDURVFRYCETRE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-4-13-19(17(24)26-5-2,18(25)27-6-3)14-7-8-15-9-11-16(12-10-15)20(21,22)23/h1,7-12H,5-6,13-14H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate?
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate has a molecular weight of 382.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 11315053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).