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

C16H19NO3 — CID 135493326

IUPACethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate
SMILESCCOC(=O)C(/C=C/C=N/Cc1ccccc1)=C(\C)O
InChIInChI=1S/C16H19NO3/c1-3-20-16(19)15(13(2)18)10-7-11-17-12-14-8-5-4-6-9-14/h4-11,18H,3,12H2,1-2H3/b10-7+,15-13+,17-11+
InChIKeyRGEBQYGIAKHUHI-RDZKRFSZSA-N
MW273.33 g/mol
LogP3.21
Rot. Bonds6

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

ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate (PubChem CID 135493326) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate
PubChem CID135493326
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate
SMILESCCOC(=O)C(/C=C/C=N/Cc1ccccc1)=C(\C)O
InChIInChI=1S/C16H19NO3/c1-3-20-16(19)15(13(2)18)10-7-11-17-12-14-8-5-4-6-9-14/h4-11,18H,3,12H2,1-2H3/b10-7+,15-13+,17-11+
InChIKeyRGEBQYGIAKHUHI-RDZKRFSZSA-N
XLogP3.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate?
The IUPAC name of ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate (CID 135493326) is ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate.
What is the SMILES notation for ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate?
The canonical SMILES for ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate is CCOC(=O)C(/C=C/C=N/Cc1ccccc1)=C(\C)O.
What is the InChIKey of ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate?
The InChIKey is RGEBQYGIAKHUHI-RDZKRFSZSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-20-16(19)15(13(2)18)10-7-11-17-12-14-8-5-4-6-9-14/h4-11,18H,3,12H2,1-2H3/b10-7+,15-13+,17-11+.
What are the key properties of ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate?
ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate has a molecular weight of 273.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate is sourced from PubChem (CID 135493326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).