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

C12H11ClFNO5 — CID 59098259

IUPAC(Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(F)cc1Cl)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H11ClFNO5/c1-20-15(11(17)5-10(16)12(18)19)6-7-2-3-8(14)4-9(7)13/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-
InChIKeyIZMMYOMNDAVUEO-YHYXMXQVSA-N
MW303.67 g/mol
LogP1.90
Rot. Bonds5

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

(Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 59098259) has the molecular formula C12H11ClFNO5 and a molecular weight of 303.67 g/mol. Its IUPAC name is (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID59098259
Molecular FormulaC12H11ClFNO5
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name(Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(F)cc1Cl)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H11ClFNO5/c1-20-15(11(17)5-10(16)12(18)19)6-7-2-3-8(14)4-9(7)13/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-
InChIKeyIZMMYOMNDAVUEO-YHYXMXQVSA-N
XLogP1.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 51.90
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-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 59098259) is (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is CON(Cc1ccc(F)cc1Cl)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is IZMMYOMNDAVUEO-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H11ClFNO5/c1-20-15(11(17)5-10(16)12(18)19)6-7-2-3-8(14)4-9(7)13/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-.
What are the key properties of (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 303.67 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 59098259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).