ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate

C22H24O3 — CID 10019913

IUPACethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(\C=C\c1ccccc1)OCC
InChIInChI=1S/C22H24O3/c1-3-24-21(16-15-18-11-7-5-8-12-18)20(22(23)25-4-2)17-19-13-9-6-10-14-19/h5-16H,3-4,17H2,1-2H3/b16-15+,21-20+
InChIKeyNPDKUCWPCCKUGW-YZORZNRUSA-N
MW336.43 g/mol
LogP4.80
Rot. Bonds8

About ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate

ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate (PubChem CID 10019913) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
PubChem CID10019913
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Nameethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(\C=C\c1ccccc1)OCC
InChIInChI=1S/C22H24O3/c1-3-24-21(16-15-18-11-7-5-8-12-18)20(22(23)25-4-2)17-19-13-9-6-10-14-19/h5-16H,3-4,17H2,1-2H3/b16-15+,21-20+
InChIKeyNPDKUCWPCCKUGW-YZORZNRUSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate
CID 101232112
ethyl 2-phenylacetate
CID 7590
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate (CID 10019913) is ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate is CCOC(=O)/C(Cc1ccccc1)=C(\C=C\c1ccccc1)OCC.
What is the InChIKey of ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate?
The InChIKey is NPDKUCWPCCKUGW-YZORZNRUSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-24-21(16-15-18-11-7-5-8-12-18)20(22(23)25-4-2)17-19-13-9-6-10-14-19/h5-16H,3-4,17H2,1-2H3/b16-15+,21-20+.
What are the key properties of ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate?
ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate has a molecular weight of 336.43 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 10019913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).