ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate

C15H19FO3 — CID 83049789

IUPACethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H19FO3/c1-4-6-12(15(18)19-5-2)14(17)11-7-8-13(16)10(3)9-11/h7-9,12H,4-6H2,1-3H3
InChIKeyGMOQQWSKAJCQOO-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate

ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate (PubChem CID 83049789) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
PubChem CID83049789
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H19FO3/c1-4-6-12(15(18)19-5-2)14(17)11-7-8-13(16)10(3)9-11/h7-9,12H,4-6H2,1-3H3
InChIKeyGMOQQWSKAJCQOO-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.30
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

2-ethoxy-1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 116707896
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
ethyl 2-(4-fluoro-3-methylphenoxy)pentanoate
CID 83037537
2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171
butyl 4-fluoro-3-methylbenzoate
CID 63297434
ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
CID 88642220
1-(3-fluoro-4-methylphenyl)-2-propylpentan-1-one
CID 107129986
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
methyl 2-(4-fluoro-3-methoxybenzoyl)hexanoate
CID 107922788
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate?
The IUPAC name of ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate (CID 83049789) is ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate.
What is the SMILES notation for ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate?
The canonical SMILES for ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate is CCCC(C(=O)OCC)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate?
The InChIKey is GMOQQWSKAJCQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-4-6-12(15(18)19-5-2)14(17)11-7-8-13(16)10(3)9-11/h7-9,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate?
ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate has a molecular weight of 266.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate is sourced from PubChem (CID 83049789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).