diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate

C21H22F6O4 — CID 24881492

IUPACdiethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H22F6O4/c1-4-9-19(17(28)30-5-2,18(29)31-6-3)10-7-8-14-11-15(20(22,23)24)13-16(12-14)21(25,26)27/h4,7-8,11-13H,1,5-6,9-10H2,2-3H3/b8-7+
InChIKeyUXHRCJXFJOAGOE-BQYQJAHWSA-N
MW452.39 g/mol
LogP5.82
Rot. Bonds9

About diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 24881492) has the molecular formula C21H22F6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID24881492
Molecular FormulaC21H22F6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Namediethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H22F6O4/c1-4-9-19(17(28)30-5-2,18(29)31-6-3)10-7-8-14-11-15(20(22,23)24)13-16(12-14)21(25,26)27/h4,7-8,11-13H,1,5-6,9-10H2,2-3H3/b8-7+
InChIKeyUXHRCJXFJOAGOE-BQYQJAHWSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 102211442
6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium
CID 102211441
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 134946340
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
CID 117049245
diethyl 2-(3-bromo-5-fluorophenyl)-2-prop-2-enylpropanedioate
CID 129080436
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate (CID 24881492) is diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is UXHRCJXFJOAGOE-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22F6O4/c1-4-9-19(17(28)30-5-2,18(29)31-6-3)10-7-8-14-11-15(20(22,23)24)13-16(12-14)21(25,26)27/h4,7-8,11-13H,1,5-6,9-10H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 452.39 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 24881492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).