methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

C10H6ClF3O3 — CID 22908087

IUPACmethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C10H6ClF3O3/c1-17-7(16)3-6(15)4-2-5(12)10(14)8(11)9(4)13/h2H,3H2,1H3
InChIKeyHSMCTOYEQOFSGX-UHFFFAOYSA-N
MW266.60 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (PubChem CID 22908087) has the molecular formula C10H6ClF3O3 and a molecular weight of 266.60 g/mol. Its IUPAC name is methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
PubChem CID22908087
Molecular FormulaC10H6ClF3O3
Molecular Weight266.60 g/mol
Exact Mass266.00
IUPAC Namemethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C10H6ClF3O3/c1-17-7(16)3-6(15)4-2-5(12)10(14)8(11)9(4)13/h2H,3H2,1H3
InChIKeyHSMCTOYEQOFSGX-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.60
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate
CID 141416717
2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
CID 117115593
1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
CID 117108354
(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 167783854
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
CID 19088196
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
CID 54380038
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CID 22908087) is methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate?
The InChIKey is HSMCTOYEQOFSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O3/c1-17-7(16)3-6(15)4-2-5(12)10(14)8(11)9(4)13/h2H,3H2,1H3.
What are the key properties of methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate?
methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate has a molecular weight of 266.60 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 22908087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).