ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate

C16H17NO4 — CID 135553583

IUPACethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)C(/C=N/C(C)=O)=C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H17NO4/c1-3-21-16(20)14(11-17-12(2)18)15(19)10-9-13-7-5-4-6-8-13/h4-11,19H,3H2,1-2H3/b10-9+,15-14-,17-11+
InChIKeyRRHMAWVXSPPYKH-OANBFDLASA-N
MW287.32 g/mol
LogP2.69
Rot. Bonds5

About ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate

ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate (PubChem CID 135553583) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
PubChem CID135553583
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)C(/C=N/C(C)=O)=C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H17NO4/c1-3-21-16(20)14(11-17-12(2)18)15(19)10-9-13-7-5-4-6-8-13/h4-11,19H,3H2,1-2H3/b10-9+,15-14-,17-11+
InChIKeyRRHMAWVXSPPYKH-OANBFDLASA-N
XLogP2.69
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl 2-methyl-3-(3-phenylprop-2-enoyloxy)prop-2-enoate
CID 57188799
ethyl acetate;stilbene
CID 159556390
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate (CID 135553583) is ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate is CCOC(=O)C(/C=N/C(C)=O)=C(O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate?
The InChIKey is RRHMAWVXSPPYKH-OANBFDLASA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-21-16(20)14(11-17-12(2)18)15(19)10-9-13-7-5-4-6-8-13/h4-11,19H,3H2,1-2H3/b10-9+,15-14-,17-11+.
What are the key properties of ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate?
ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate has a molecular weight of 287.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 135553583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).