ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate

C17H21NO3 — CID 135580735

IUPACethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
SMILESCCOC(=O)C(/C=C/C=N/CCc1ccccc1)=C(\C)O
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)16(14(2)19)10-7-12-18-13-11-15-8-5-4-6-9-15/h4-10,12,19H,3,11,13H2,1-2H3/b10-7+,16-14+,18-12+
InChIKeyRFFBZIJGHYTBJU-FTABODSDSA-N
MW287.36 g/mol
LogP3.25
Rot. Bonds7

About ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate

ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate (PubChem CID 135580735) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
PubChem CID135580735
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
SMILESCCOC(=O)C(/C=C/C=N/CCc1ccccc1)=C(\C)O
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)16(14(2)19)10-7-12-18-13-11-15-8-5-4-6-9-15/h4-10,12,19H,3,11,13H2,1-2H3/b10-7+,16-14+,18-12+
InChIKeyRFFBZIJGHYTBJU-FTABODSDSA-N
XLogP3.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.25
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 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium
CID 54733033
(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
CID 88730717
ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate
CID 173103144
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate?
The IUPAC name of ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate (CID 135580735) is ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate is CCOC(=O)C(/C=C/C=N/CCc1ccccc1)=C(\C)O.
What is the InChIKey of ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate?
The InChIKey is RFFBZIJGHYTBJU-FTABODSDSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-21-17(20)16(14(2)19)10-7-12-18-13-11-15-8-5-4-6-9-15/h4-10,12,19H,3,11,13H2,1-2H3/b10-7+,16-14+,18-12+.
What are the key properties of ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate?
ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate has a molecular weight of 287.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate is sourced from PubChem (CID 135580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).