diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate

C17H20O4 — CID 164511312

IUPACdiethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
SMILESCCOC(=O)/C=C/C(C(=O)OCC)=C(\C)c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-20-16(18)12-11-15(17(19)21-5-2)13(3)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/b12-11+,15-13-
InChIKeyJWGFXMAHVKPKPO-UDPMFAINSA-N
MW288.34 g/mol
LogP3.14
Rot. Bonds6

About diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate

diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate (PubChem CID 164511312) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
PubChem CID164511312
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namediethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
SMILESCCOC(=O)/C=C/C(C(=O)OCC)=C(\C)c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-20-16(18)12-11-15(17(19)21-5-2)13(3)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/b12-11+,15-13-
InChIKeyJWGFXMAHVKPKPO-UDPMFAINSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.14
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

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CID 138972057
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
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CID 102274076

Frequently Asked Questions

What is the IUPAC name of diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate?
The IUPAC name of diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate (CID 164511312) is diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate.
What is the SMILES notation for diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate?
The canonical SMILES for diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate is CCOC(=O)/C=C/C(C(=O)OCC)=C(\C)c1ccccc1.
What is the InChIKey of diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate?
The InChIKey is JWGFXMAHVKPKPO-UDPMFAINSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-20-16(18)12-11-15(17(19)21-5-2)13(3)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3/b12-11+,15-13-.
What are the key properties of diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate?
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate has a molecular weight of 288.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate is sourced from PubChem (CID 164511312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).