4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid

C12H11ClFNO5 — CID 90817927

IUPAC4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
SMILESCON(Cc1ccc(F)c(Cl)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C12H11ClFNO5/c1-20-15(11(17)5-10(16)12(18)19)6-7-2-3-9(14)8(13)4-7/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyMLVQMMVNGXAKCJ-UHFFFAOYSA-N
MW303.67 g/mol
LogP1.41
Rot. Bonds6

About 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid

4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid (PubChem CID 90817927) has the molecular formula C12H11ClFNO5 and a molecular weight of 303.67 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
PubChem CID90817927
Molecular FormulaC12H11ClFNO5
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
SMILESCON(Cc1ccc(F)c(Cl)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C12H11ClFNO5/c1-20-15(11(17)5-10(16)12(18)19)6-7-2-3-9(14)8(13)4-7/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyMLVQMMVNGXAKCJ-UHFFFAOYSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate
CID 91366629
2-chloro-N-[(4-chlorophenyl)methyl]-N-methoxyacetamide
CID 166406350
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139194
N-[(3-chloro-4-fluorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157979
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
N-[2-(3-chloro-4-fluorophenyl)ethyl]-N-methylcarbamoyl chloride
CID 115195073
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019966

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid (CID 90817927) is 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid is CON(Cc1ccc(F)c(Cl)c1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid?
The InChIKey is MLVQMMVNGXAKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO5/c1-20-15(11(17)5-10(16)12(18)19)6-7-2-3-9(14)8(13)4-7/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid?
4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid has a molecular weight of 303.67 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90817927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).