ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate

C14H16ClFO3 — CID 114887658

IUPACethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H16ClFO3/c1-3-5-10(14(18)19-4-2)13(17)11-8-9(15)6-7-12(11)16/h6-8,10H,3-5H2,1-2H3
InChIKeyNJFUJEIEHKVCGO-UHFFFAOYSA-N
MW286.73 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate

ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate (PubChem CID 114887658) has the molecular formula C14H16ClFO3 and a molecular weight of 286.73 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
PubChem CID114887658
Molecular FormulaC14H16ClFO3
Molecular Weight286.73 g/mol
Exact Mass286.08
IUPAC Nameethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H16ClFO3/c1-3-5-10(14(18)19-4-2)13(17)11-8-9(15)6-7-12(11)16/h6-8,10H,3-5H2,1-2H3
InChIKeyNJFUJEIEHKVCGO-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 53.64
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

ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
CID 83049789
diethyl 2-(2,4-dichlorobenzoyl)pentanedioate
CID 10473716
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
2-(2-ethoxycarbonylpentanoyl)benzoic acid
CID 166524347
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
1-(2-fluoro-5-methylphenyl)-2-hydroxypentan-1-one
CID 103454045
ethyl 2-[(5-chloro-2-fluorophenyl)diazenyl]propanoate
CID 90802803
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
1-(2-fluoro-5-methylphenyl)-2-methoxypentan-1-one
CID 116708023
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
CID 61120893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate?
The IUPAC name of ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate (CID 114887658) is ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate.
What is the SMILES notation for ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate?
The canonical SMILES for ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate is CCCC(C(=O)OCC)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate?
The InChIKey is NJFUJEIEHKVCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO3/c1-3-5-10(14(18)19-4-2)13(17)11-8-9(15)6-7-12(11)16/h6-8,10H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate?
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate has a molecular weight of 286.73 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate is sourced from PubChem (CID 114887658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).