3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid

C12H13FO4 — CID 116918063

IUPAC3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccc(F)cc1C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H13FO4/c1-12(2,11(15)16)10(14)8-6-7(13)4-5-9(8)17-3/h4-6H,1-3H3,(H,15,16)
InChIKeyUITVWPQRKNZNJH-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.13
Rot. Bonds4

About 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid

3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 116918063) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID116918063
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccc(F)cc1C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H13FO4/c1-12(2,11(15)16)10(14)8-6-7(13)4-5-9(8)17-3/h4-6H,1-3H3,(H,15,16)
InChIKeyUITVWPQRKNZNJH-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
1-(5-fluoro-2-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566511
1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
CID 103446826
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
2-ethyl-1-(5-fluoro-2-methoxyphenyl)-2-hydroxybutan-1-one
CID 103447173
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
(5-fluoro-2-methoxyphenyl)-(3-fluorophenyl)methanone
CID 43339656
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
(5-fluoro-2-methoxyphenyl)-(4-hydroxyphenyl)methanone
CID 82086032
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
(2-bromo-4-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339651

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid (CID 116918063) is 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid is COc1ccc(F)cc1C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is UITVWPQRKNZNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-12(2,11(15)16)10(14)8-6-7(13)4-5-9(8)17-3/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid?
3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 116918063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).