3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid

C10H8Cl2FNO4 — CID 156838756

IUPAC3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid
SMILESCOC(F)(C(=O)O)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H8Cl2FNO4/c1-18-10(13,9(16)17)8(15)14-7-3-5(11)2-6(12)4-7/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyJNNPUHDRNWZBOE-UHFFFAOYSA-N
MW296.08 g/mol
LogP2.33
Rot. Bonds4

About 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid

3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid (PubChem CID 156838756) has the molecular formula C10H8Cl2FNO4 and a molecular weight of 296.08 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid
PubChem CID156838756
Molecular FormulaC10H8Cl2FNO4
Molecular Weight296.08 g/mol
Exact Mass294.98
IUPAC Name3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid
SMILESCOC(F)(C(=O)O)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H8Cl2FNO4/c1-18-10(13,9(16)17)8(15)14-7-3-5(11)2-6(12)4-7/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyJNNPUHDRNWZBOE-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.08
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chlozolinate
CID 51574
2-[(3,5-Dichlorophenyl)carbamoyl]-2-methoxyacetic acid
CID 4371484
4-((3,5-Dichlorophenyl)amino)-2-hydroxy-4-oxobutanoic acid
CID 115174
Ethyl 2-((3,5-dichlorophenyl)carbamoyl)-2-methoxy-2-methylacetate
CID 19096872
(R)-Chlozolinate
CID 10687981
2-((3,5-Difluorophenyl)carbamoyl)-2-methoxyacetic acid
CID 137935555
[N-(3,5-dichlorophenyl)carbamoyl]methyl acetate
CID 716413
2-[2-(3,5-Dichloroanilino)-2-oxoethoxy]acetic acid
CID 2732298
3-[(3,5-Dichlorophenyl)amino]-3-oxopropanoic acid
CID 185738
ethyl (5S)-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate
CID 68116584
tert-butyl 3-(3,5-dichloro-N-fluoroanilino)-2-methoxy-3-oxopropanoate
CID 88460209
methyl 3-(3,5-dichloro-N-fluoroanilino)-2-methoxy-3-oxopropanoate
CID 88460212

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid?
The IUPAC name of 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid (CID 156838756) is 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid?
The canonical SMILES for 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid is COC(F)(C(=O)O)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid?
The InChIKey is JNNPUHDRNWZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FNO4/c1-18-10(13,9(16)17)8(15)14-7-3-5(11)2-6(12)4-7/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid?
3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid has a molecular weight of 296.08 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloroanilino)-2-fluoro-2-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 156838756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).