diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate

C27H26F6O4Se2 — CID 134933464

IUPACdiethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C(=C/[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H26F6O4Se2/c1-4-15-25(23(34)36-5-2,24(35)37-6-3)16-22(39-21-13-9-19(10-14-21)27(31,32)33)17-38-20-11-7-18(8-12-20)26(28,29)30/h4,7-14,17H,1,5-6,15-16H2,2-3H3/b22-17-
InChIKeyYBODTKVTGOWQAZ-XLNRJJMWSA-N
MW686.41 g/mol
LogP5.00
Rot. Bonds12

About diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 134933464) has the molecular formula C27H26F6O4Se2 and a molecular weight of 686.41 g/mol. Its IUPAC name is diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID134933464
Molecular FormulaC27H26F6O4Se2
Molecular Weight686.41 g/mol
Exact Mass688.01
IUPAC Namediethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C(=C/[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H26F6O4Se2/c1-4-15-25(23(34)36-5-2,24(35)37-6-3)16-22(39-21-13-9-19(10-14-21)27(31,32)33)17-38-20-11-7-18(8-12-20)26(28,29)30/h4,7-14,17H,1,5-6,15-16H2,2-3H3/b22-17-
InChIKeyYBODTKVTGOWQAZ-XLNRJJMWSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate (CID 134933464) is diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C(=C/[Se]c1ccc(C(F)(F)F)cc1)[Se]c1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is YBODTKVTGOWQAZ-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H26F6O4Se2/c1-4-15-25(23(34)36-5-2,24(35)37-6-3)16-22(39-21-13-9-19(10-14-21)27(31,32)33)17-38-20-11-7-18(8-12-20)26(28,29)30/h4,7-14,17H,1,5-6,15-16H2,2-3H3/b22-17-.
What are the key properties of diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 686.41 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134933464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).