diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate

C15H16F2O4 — CID 162408755

IUPACdiethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
SMILESCCOC(=O)/C(=C/C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H16F2O4/c1-3-20-13(18)12(11-8-6-5-7-9-11)10-15(16,17)14(19)21-4-2/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyFQYDMGANRTZMNK-ZRDIBKRKSA-N
MW298.29 g/mol
LogP2.83
Rot. Bonds6

About diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate

diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate (PubChem CID 162408755) has the molecular formula C15H16F2O4 and a molecular weight of 298.29 g/mol. Its IUPAC name is diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
PubChem CID162408755
Molecular FormulaC15H16F2O4
Molecular Weight298.29 g/mol
Exact Mass298.10
IUPAC Namediethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
SMILESCCOC(=O)/C(=C/C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H16F2O4/c1-3-20-13(18)12(11-8-6-5-7-9-11)10-15(16,17)14(19)21-4-2/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyFQYDMGANRTZMNK-ZRDIBKRKSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.83
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

ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 2-phenylpent-2-enoate
CID 148550128
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylprop-2-enoate
CID 11844681
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate?
The IUPAC name of diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate (CID 162408755) is diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate.
What is the SMILES notation for diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate?
The canonical SMILES for diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate is CCOC(=O)/C(=C/C(F)(F)C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate?
The InChIKey is FQYDMGANRTZMNK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H16F2O4/c1-3-20-13(18)12(11-8-6-5-7-9-11)10-15(16,17)14(19)21-4-2/h5-10H,3-4H2,1-2H3/b12-10+.
What are the key properties of diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate?
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate has a molecular weight of 298.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate is sourced from PubChem (CID 162408755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).