methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate

C11H10ClFO3 — CID 114859571

IUPACmethyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H10ClFO3/c1-16-11(15)5-4-10(14)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3
InChIKeyZVGHYZCEIOQBRG-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate

methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate (PubChem CID 114859571) has the molecular formula C11H10ClFO3 and a molecular weight of 244.65 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
PubChem CID114859571
Molecular FormulaC11H10ClFO3
Molecular Weight244.65 g/mol
Exact Mass244.03
IUPAC Namemethyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H10ClFO3/c1-16-11(15)5-4-10(14)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3
InChIKeyZVGHYZCEIOQBRG-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577
methyl 2-[(4-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 43408243

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate (CID 114859571) is methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate?
The InChIKey is ZVGHYZCEIOQBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3/c1-16-11(15)5-4-10(14)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate?
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate has a molecular weight of 244.65 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 114859571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).