diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate

C17H22O4 — CID 12793947

IUPACdiethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-3-20-16(18)15(17(19)21-4-2)13-9-8-12-14-10-6-5-7-11-14/h5-11,15H,3-4,12-13H2,1-2H3/b9-8+
InChIKeyFJPXVVGIVHMKOY-CMDGGOBGSA-N
MW290.36 g/mol
LogP2.92
Rot. Bonds8

About diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate

diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate (PubChem CID 12793947) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
PubChem CID12793947
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namediethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-3-20-16(18)15(17(19)21-4-2)13-9-8-12-14-10-6-5-7-11-14/h5-11,15H,3-4,12-13H2,1-2H3/b9-8+
InChIKeyFJPXVVGIVHMKOY-CMDGGOBGSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
CID 174491900
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl (2S)-2-(2-phenylethylideneamino)propanoate
CID 57126105
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate (CID 12793947) is diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate is CCOC(=O)C(C/C=C/Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate?
The InChIKey is FJPXVVGIVHMKOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-20-16(18)15(17(19)21-4-2)13-9-8-12-14-10-6-5-7-11-14/h5-11,15H,3-4,12-13H2,1-2H3/b9-8+.
What are the key properties of diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate?
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate has a molecular weight of 290.36 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 12793947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).