bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate

C14H10F6O4 — CID 123782217

IUPACbis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate
SMILESO=C(CC(=CCc1ccccc1)C(=O)OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C14H10F6O4/c15-13(16,17)23-11(21)8-10(12(22)24-14(18,19)20)7-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKeyDOFBJOBWUHOJDJ-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.67
Rot. Bonds5

About bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate

bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate (PubChem CID 123782217) has the molecular formula C14H10F6O4 and a molecular weight of 356.22 g/mol. Its IUPAC name is bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate.

Molecular Properties

Compound Namebis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate
PubChem CID123782217
Molecular FormulaC14H10F6O4
Molecular Weight356.22 g/mol
Exact Mass356.05
IUPAC Namebis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate
SMILESO=C(CC(=CCc1ccccc1)C(=O)OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C14H10F6O4/c15-13(16,17)23-11(21)8-10(12(22)24-14(18,19)20)7-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKeyDOFBJOBWUHOJDJ-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
CID 162536691
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
5-hydroxy-2-(2-phenylethylidene)pentanoic acid
CID 70540857
[(E)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]benzene
CID 175788852
2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
CID 175943046
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
tert-butyl N-[(E)-1-hydroxy-4-phenylbut-2-en-2-yl]carbamate
CID 100950560
ethyl (Z)-3-chloro-5-phenylpent-3-enoate
CID 101341488

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate?
The IUPAC name of bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate (CID 123782217) is bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate.
What is the SMILES notation for bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate?
The canonical SMILES for bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate is O=C(CC(=CCc1ccccc1)C(=O)OC(F)(F)F)OC(F)(F)F.
What is the InChIKey of bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate?
The InChIKey is DOFBJOBWUHOJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O4/c15-13(16,17)23-11(21)8-10(12(22)24-14(18,19)20)7-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2.
What are the key properties of bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate?
bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate has a molecular weight of 356.22 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate is sourced from PubChem (CID 123782217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).