methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate

C13H15FO4 — CID 116923588

IUPACmethyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
SMILESCCC(C(=O)OC)C(=O)c1cc(F)ccc1OC
InChIInChI=1S/C13H15FO4/c1-4-9(13(16)18-3)12(15)10-7-8(14)5-6-11(10)17-2/h5-7,9H,4H2,1-3H3
InChIKeyNKUUJQZUNDLWSX-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.22
Rot. Bonds5

About methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate

methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate (PubChem CID 116923588) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
PubChem CID116923588
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namemethyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
SMILESCCC(C(=O)OC)C(=O)c1cc(F)ccc1OC
InChIInChI=1S/C13H15FO4/c1-4-9(13(16)18-3)12(15)10-7-8(14)5-6-11(10)17-2/h5-7,9H,4H2,1-3H3
InChIKeyNKUUJQZUNDLWSX-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxy-2,3-dimethylbenzoyl)butanoate
CID 116923616
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
2-bromo-3-chloro-1-(5-fluoro-2-methoxyphenyl)propan-1-one
CID 82124582
1-(5-fluoro-2-methoxyphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586971
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid
CID 129414819
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
N-(2-aminoethyl)-5-fluoro-2-methoxybenzamide
CID 119385341
2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43412504
2-ethyl-1-(5-fluoro-2-methoxyphenyl)-2-hydroxybutan-1-one
CID 103447173
methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate
CID 107923909

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate?
The IUPAC name of methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate (CID 116923588) is methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate.
What is the SMILES notation for methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate?
The canonical SMILES for methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate is CCC(C(=O)OC)C(=O)c1cc(F)ccc1OC.
What is the InChIKey of methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate?
The InChIKey is NKUUJQZUNDLWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-4-9(13(16)18-3)12(15)10-7-8(14)5-6-11(10)17-2/h5-7,9H,4H2,1-3H3.
What are the key properties of methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate?
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate has a molecular weight of 254.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate is sourced from PubChem (CID 116923588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).