ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate

C14H15F2NO3 — CID 137211374

IUPACethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(C)cc1)=C(/O)C(F)F
InChIInChI=1S/C14H15F2NO3/c1-3-20-14(19)11(12(18)13(15)16)8-17-10-6-4-9(2)5-7-10/h4-8,13,18H,3H2,1-2H3/b12-11+,17-8+
InChIKeyUWBZTDHOAAOAGY-ZOGNCJMKSA-N
MW283.27 g/mol
LogP3.34
Rot. Bonds5

About ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate

ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate (PubChem CID 137211374) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate
PubChem CID137211374
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Nameethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(C)cc1)=C(/O)C(F)F
InChIInChI=1S/C14H15F2NO3/c1-3-20-14(19)11(12(18)13(15)16)8-17-10-6-4-9(2)5-7-10/h4-8,13,18H,3H2,1-2H3/b12-11+,17-8+
InChIKeyUWBZTDHOAAOAGY-ZOGNCJMKSA-N
XLogP3.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate?
The IUPAC name of ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate (CID 137211374) is ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate is CCOC(=O)C(/C=N/c1ccc(C)cc1)=C(/O)C(F)F.
What is the InChIKey of ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate?
The InChIKey is UWBZTDHOAAOAGY-ZOGNCJMKSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-3-20-14(19)11(12(18)13(15)16)8-17-10-6-4-9(2)5-7-10/h4-8,13,18H,3H2,1-2H3/b12-11+,17-8+.
What are the key properties of ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate?
ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate has a molecular weight of 283.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-difluoro-3-hydroxy-2-[(4-methylphenyl)iminomethyl]but-2-enoate is sourced from PubChem (CID 137211374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).