3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid

C9H5Cl2FO3 — CID 67781401

IUPAC3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C9H5Cl2FO3/c10-5-2-6(11)7(12)1-4(5)8(13)3-9(14)15/h1-2H,3H2,(H,14,15)
InChIKeyQRFMMROPLHREJD-UHFFFAOYSA-N
MW251.04 g/mol
LogP2.79
Rot. Bonds3

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

3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid (PubChem CID 67781401) has the molecular formula C9H5Cl2FO3 and a molecular weight of 251.04 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
PubChem CID67781401
Molecular FormulaC9H5Cl2FO3
Molecular Weight251.04 g/mol
Exact Mass249.96
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C9H5Cl2FO3/c10-5-2-6(11)7(12)1-4(5)8(13)3-9(14)15/h1-2H,3H2,(H,14,15)
InChIKeyQRFMMROPLHREJD-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
CID 60928883
1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 60929252
3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
CID 154161826
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
2,4-dichloro-5-fluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764766
2,4-dichloro-N-(1,3-dihydroxypropan-2-yl)-5-fluorobenzamide
CID 65315016
2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848631
N-(1-amino-2-methylpropan-2-yl)-2,4-dichloro-5-fluorobenzamide;hydrochloride
CID 119521536

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid (CID 67781401) is 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid?
The InChIKey is QRFMMROPLHREJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FO3/c10-5-2-6(11)7(12)1-4(5)8(13)3-9(14)15/h1-2H,3H2,(H,14,15).
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid?
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid has a molecular weight of 251.04 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 67781401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).