methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate

C13H14ClFO3 — CID 68785702

IUPACmethyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
SMILESCCC(=O)C(Cc1ccc(F)cc1Cl)C(=O)OC
InChIInChI=1S/C13H14ClFO3/c1-3-12(16)10(13(17)18-2)6-8-4-5-9(15)7-11(8)14/h4-5,7,10H,3,6H2,1-2H3
InChIKeyMEEQZBPJBMEKFP-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.79
Rot. Bonds5

About methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate

methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate (PubChem CID 68785702) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
PubChem CID68785702
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Namemethyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
SMILESCCC(=O)C(Cc1ccc(F)cc1Cl)C(=O)OC
InChIInChI=1S/C13H14ClFO3/c1-3-12(16)10(13(17)18-2)6-8-4-5-9(15)7-11(8)14/h4-5,7,10H,3,6H2,1-2H3
InChIKeyMEEQZBPJBMEKFP-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
CID 63037743
2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
CID 146004647
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 62607073
(2S)-1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 94505356
[1-(2-chloro-4-fluorophenyl)-3-ethylpentan-2-yl]hydrazine
CID 105216074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate?
The IUPAC name of methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate (CID 68785702) is methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate.
What is the SMILES notation for methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate?
The canonical SMILES for methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate is CCC(=O)C(Cc1ccc(F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate?
The InChIKey is MEEQZBPJBMEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-3-12(16)10(13(17)18-2)6-8-4-5-9(15)7-11(8)14/h4-5,7,10H,3,6H2,1-2H3.
What are the key properties of methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate?
methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate has a molecular weight of 272.70 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate is sourced from PubChem (CID 68785702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).