ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate

C13H15NO3 — CID 135534056

IUPACethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1)=C(C)O
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)12(10(2)15)9-14-11-7-5-4-6-8-11/h4-9,15H,3H2,1-2H3/b12-10?,14-9+
InChIKeyUPCKBAIRQLZNKA-QYSDINMBSA-N
MW233.27 g/mol
LogP2.78
Rot. Bonds4

About ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate

ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate (PubChem CID 135534056) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
PubChem CID135534056
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1)=C(C)O
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)12(10(2)15)9-14-11-7-5-4-6-8-11/h4-9,15H,3H2,1-2H3/b12-10?,14-9+
InChIKeyUPCKBAIRQLZNKA-QYSDINMBSA-N
XLogP2.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.78
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'}

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Related Compounds

ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl 2-phenyliminoacetate
CID 7095267
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
CID 137153409
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate (CID 135534056) is ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate is CCOC(=O)C(/C=N/c1ccccc1)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate?
The InChIKey is UPCKBAIRQLZNKA-QYSDINMBSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)12(10(2)15)9-14-11-7-5-4-6-8-11/h4-9,15H,3H2,1-2H3/b12-10?,14-9+.
What are the key properties of ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate?
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate is sourced from PubChem (CID 135534056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).