sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate

C10H8Cl2FNaO3 — CID 175440197

IUPACsodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1ccc(Cl)c(F)c1.[H-].[Na+]
InChIInChI=1S/C10H7Cl2FO3.Na.H/c1-16-10(15)8(12)9(14)5-2-3-6(11)7(13)4-5;;/h2-4,8H,1H3;;/q;+1;-1
InChIKeyWWPCRPDORSWWBZ-UHFFFAOYSA-N
MW289.07 g/mol
LogP-0.44
Rot. Bonds3

About sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate

sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate (PubChem CID 175440197) has the molecular formula C10H8Cl2FNaO3 and a molecular weight of 289.07 g/mol. Its IUPAC name is sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namesodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate
PubChem CID175440197
Molecular FormulaC10H8Cl2FNaO3
Molecular Weight289.07 g/mol
Exact Mass287.97
IUPAC Namesodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1ccc(Cl)c(F)c1.[H-].[Na+]
InChIInChI=1S/C10H7Cl2FO3.Na.H/c1-16-10(15)8(12)9(14)5-2-3-6(11)7(13)4-5;;/h2-4,8H,1H3;;/q;+1;-1
InChIKeyWWPCRPDORSWWBZ-UHFFFAOYSA-N
XLogP-0.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
4-chloro-3-fluorobenzamide;hydrochloride
CID 157022559
4-chloro-3-fluorobenzoic acid
CID 2736536
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate;hydrochloride
CID 68768647
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
CID 107887656

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate?
The IUPAC name of sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate (CID 175440197) is sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate is COC(=O)C(Cl)C(=O)c1ccc(Cl)c(F)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate?
The InChIKey is WWPCRPDORSWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2FO3.Na.H/c1-16-10(15)8(12)9(14)5-2-3-6(11)7(13)4-5;;/h2-4,8H,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate?
sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate has a molecular weight of 289.07 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 175440197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).