methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate

C12H12FNO3 — CID 139060629

IUPACmethyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1F)=C(\C)O
InChIInChI=1S/C12H12FNO3/c1-8(15)9(12(16)17-2)7-14-11-6-4-3-5-10(11)13/h3-7,15H,1-2H3/b9-8+,14-7+
InChIKeyUKPYLGXUQAPJSB-LVUXXWOXSA-N
MW237.23 g/mol
LogP2.53
Rot. Bonds3

About methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate

methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 139060629) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate
PubChem CID139060629
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1F)=C(\C)O
InChIInChI=1S/C12H12FNO3/c1-8(15)9(12(16)17-2)7-14-11-6-4-3-5-10(11)13/h3-7,15H,1-2H3/b9-8+,14-7+
InChIKeyUKPYLGXUQAPJSB-LVUXXWOXSA-N
XLogP2.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.53
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 methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate (CID 139060629) is methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate is COC(=O)C(/C=N/c1ccccc1F)=C(\C)O.
What is the InChIKey of methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is UKPYLGXUQAPJSB-LVUXXWOXSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-8(15)9(12(16)17-2)7-14-11-6-4-3-5-10(11)13/h3-7,15H,1-2H3/b9-8+,14-7+.
What are the key properties of methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 237.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-fluorophenyl)iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 139060629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).