dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate

C22H14F8O4 — CID 102108055

IUPACdibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
SMILESO=C(OCc1ccccc1)/C(F)=C(C(=C(\F)C(=O)OCc1ccccc1)/C(F)(F)F)\C(F)(F)F
InChIInChI=1S/C22H14F8O4/c23-17(19(31)33-11-13-7-3-1-4-8-13)15(21(25,26)27)16(22(28,29)30)18(24)20(32)34-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b17-15+,18-16+
InChIKeyXBEYDLOVXHDIGS-YTEMWHBBSA-N
MW494.33 g/mol
LogP6.05
Rot. Bonds7

About dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate

dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate (PubChem CID 102108055) has the molecular formula C22H14F8O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate.

Molecular Properties

Compound Namedibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
PubChem CID102108055
Molecular FormulaC22H14F8O4
Molecular Weight494.33 g/mol
Exact Mass494.08
IUPAC Namedibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
SMILESO=C(OCc1ccccc1)/C(F)=C(C(=C(\F)C(=O)OCc1ccccc1)/C(F)(F)F)\C(F)(F)F
InChIInChI=1S/C22H14F8O4/c23-17(19(31)33-11-13-7-3-1-4-8-13)15(21(25,26)27)16(22(28,29)30)18(24)20(32)34-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b17-15+,18-16+
InChIKeyXBEYDLOVXHDIGS-YTEMWHBBSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
CID 101434353
benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate
CID 177451782
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2-chloro-2-oxoacetate
CID 11019858
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate
CID 11349776

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
The IUPAC name of dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate (CID 102108055) is dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate.
What is the SMILES notation for dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
The canonical SMILES for dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate is O=C(OCc1ccccc1)/C(F)=C(C(=C(\F)C(=O)OCc1ccccc1)/C(F)(F)F)\C(F)(F)F.
What is the InChIKey of dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
The InChIKey is XBEYDLOVXHDIGS-YTEMWHBBSA-N. The full InChI is InChI=1S/C22H14F8O4/c23-17(19(31)33-11-13-7-3-1-4-8-13)15(21(25,26)27)16(22(28,29)30)18(24)20(32)34-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b17-15+,18-16+.
What are the key properties of dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate?
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate has a molecular weight of 494.33 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate is sourced from PubChem (CID 102108055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).