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

C12H12FNO5 — CID 87892804

IUPAC(E)-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-UXBLZVDNSA-N
MW269.23 g/mol
LogP1.24
Rot. Bonds5

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

(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 87892804) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID87892804
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(E)-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-UXBLZVDNSA-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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Related Compounds

(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54706524
(Z)-2-hydroxy-4-[methoxy-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 59098252
(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 59098247
(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54679737
4-[(4-cyanophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 141072103
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
N-[(4-fluorophenyl)methyl]-N-methoxybut-2-enamide
CID 142970675
4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 72516187
(Z)-N-cyclopentylsulfanyl-N'-[(4-fluorophenyl)methyl]-2-hydroxy-N'-methoxybut-2-enediamide
CID 142970659
(Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689300
(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689354
N-benzyl-N-methoxyprop-2-enamide
CID 86239438

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 87892804) is (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-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 (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is GACIOSIZKMLELV-UXBLZVDNSA-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 (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
(E)-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 (E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 87892804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).