(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid

C12H12FNO5 — CID 54706524

IUPAC(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12FNO5/c1-19-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyGACIOSIZKMLELV-POHAHGRESA-N
MW269.23 g/mol
LogP1.24
Rot. Bonds5

About (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54706524) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54706524
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12FNO5/c1-19-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyGACIOSIZKMLELV-POHAHGRESA-N
XLogP1.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54706524) is (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is CON(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is GACIOSIZKMLELV-POHAHGRESA-N. The full InChI is InChI=1S/C12H12FNO5/c1-19-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-.
What are the key properties of (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 269.23 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54706524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).