triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate

C19H22O6 — CID 102274076

IUPACtriethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C=C(C(=O)OCC)/C(=C/C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H22O6/c1-4-23-17(20)12-15(14-10-8-7-9-11-14)16(19(22)25-6-3)13-18(21)24-5-2/h7-13H,4-6H2,1-3H3/b15-12+,16-13-
InChIKeyWPUPYAXFVDKQBO-SWPSDAPNSA-N
MW346.38 g/mol
LogP2.69
Rot. Bonds8

About triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate

triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate (PubChem CID 102274076) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
PubChem CID102274076
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Nametriethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C=C(C(=O)OCC)/C(=C/C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H22O6/c1-4-23-17(20)12-15(14-10-8-7-9-11-14)16(19(22)25-6-3)13-18(21)24-5-2/h7-13H,4-6H2,1-3H3/b15-12+,16-13-
InChIKeyWPUPYAXFVDKQBO-SWPSDAPNSA-N
XLogP2.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
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ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
CID 139808760
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
diethyl (Z)-2-(4-formylphenyl)but-2-enedioate
CID 18348059
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496

Frequently Asked Questions

What is the IUPAC name of triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate?
The IUPAC name of triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate (CID 102274076) is triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate.
What is the SMILES notation for triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate?
The canonical SMILES for triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate is CCOC(=O)/C=C(C(=O)OCC)/C(=C/C(=O)OCC)c1ccccc1.
What is the InChIKey of triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate?
The InChIKey is WPUPYAXFVDKQBO-SWPSDAPNSA-N. The full InChI is InChI=1S/C19H22O6/c1-4-23-17(20)12-15(14-10-8-7-9-11-14)16(19(22)25-6-3)13-18(21)24-5-2/h7-13H,4-6H2,1-3H3/b15-12+,16-13-.
What are the key properties of triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate?
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate is sourced from PubChem (CID 102274076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).