methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate

C11H9Cl2FO3 — CID 146009527

IUPACmethyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(Cl)cc(F)c1Cl
InChIInChI=1S/C11H9Cl2FO3/c1-17-10(16)3-2-9(15)7-4-6(12)5-8(14)11(7)13/h4-5H,2-3H2,1H3
InChIKeyJMKYZPJTVLQHGX-UHFFFAOYSA-N
MW279.09 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate

methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate (PubChem CID 146009527) has the molecular formula C11H9Cl2FO3 and a molecular weight of 279.09 g/mol. Its IUPAC name is methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
PubChem CID146009527
Molecular FormulaC11H9Cl2FO3
Molecular Weight279.09 g/mol
Exact Mass277.99
IUPAC Namemethyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(Cl)cc(F)c1Cl
InChIInChI=1S/C11H9Cl2FO3/c1-17-10(16)3-2-9(15)7-4-6(12)5-8(14)11(7)13/h4-5H,2-3H2,1H3
InChIKeyJMKYZPJTVLQHGX-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
CID 82553568
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
2,5-dichloro-3-fluorobenzamide
CID 121228309
1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 146009509
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate (CID 146009527) is methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc(Cl)cc(F)c1Cl.
What is the InChIKey of methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate?
The InChIKey is JMKYZPJTVLQHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FO3/c1-17-10(16)3-2-9(15)7-4-6(12)5-8(14)11(7)13/h4-5H,2-3H2,1H3.
What are the key properties of methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate?
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate has a molecular weight of 279.09 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 146009527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).