3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid

C10H5Cl2FO5 — CID 154161826

IUPAC3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C10H5Cl2FO5/c11-5-2-6(12)7(13)1-4(5)10(17)18-9(16)3-8(14)15/h1-2H,3H2,(H,14,15)
InChIKeyRJCBKVASOXWNGI-UHFFFAOYSA-N
MW295.05 g/mol
LogP2.29
Rot. Bonds3

About 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid

3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid (PubChem CID 154161826) has the molecular formula C10H5Cl2FO5 and a molecular weight of 295.05 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
PubChem CID154161826
Molecular FormulaC10H5Cl2FO5
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C10H5Cl2FO5/c11-5-2-6(12)7(13)1-4(5)10(17)18-9(16)3-8(14)15/h1-2H,3H2,(H,14,15)
InChIKeyRJCBKVASOXWNGI-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
CID 22149753
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
CID 60928883
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
2,4-dichloro-5-fluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764766

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid (CID 154161826) is 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid is O=C(O)CC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid?
The InChIKey is RJCBKVASOXWNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2FO5/c11-5-2-6(12)7(13)1-4(5)10(17)18-9(16)3-8(14)15/h1-2H,3H2,(H,14,15).
What are the key properties of 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid?
3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid has a molecular weight of 295.05 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 154161826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).