dimethyl 2-(3-fluorophenoxy)propanedioate

C11H11FO5 — CID 94688000

IUPACdimethyl 2-(3-fluorophenoxy)propanedioate
SMILESCOC(=O)C(Oc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C11H11FO5/c1-15-10(13)9(11(14)16-2)17-8-5-3-4-7(12)6-8/h3-6,9H,1-2H3
InChIKeyPUMWAIRKCNJVLK-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.92
Rot. Bonds4

About dimethyl 2-(3-fluorophenoxy)propanedioate

dimethyl 2-(3-fluorophenoxy)propanedioate (PubChem CID 94688000) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is dimethyl 2-(3-fluorophenoxy)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-fluorophenoxy)propanedioate
PubChem CID94688000
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Namedimethyl 2-(3-fluorophenoxy)propanedioate
SMILESCOC(=O)C(Oc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C11H11FO5/c1-15-10(13)9(11(14)16-2)17-8-5-3-4-7(12)6-8/h3-6,9H,1-2H3
InChIKeyPUMWAIRKCNJVLK-UHFFFAOYSA-N
XLogP0.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
4-(3-fluorophenoxy)pentanehydrazide
CID 63575496
2-(3-fluorophenoxy)-3-methoxypropanehydrazide
CID 103229222
2-(3-fluorophenoxy)propanoyl chloride
CID 139218096
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
(4-acetamidophenyl) 2-(3-fluorophenoxy)propanoate
CID 47024197
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
methyl 2-aminooxy-2-(3-fluorophenyl)acetate
CID 105451939
2-(3-fluorophenoxy)-3-methoxypropanoic acid
CID 83704060
[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
CID 121466188
2-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 60675242
methyl 2-amino-3-(3-fluorophenyl)-3-oxopropanoate
CID 102028983

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-fluorophenoxy)propanedioate?
The IUPAC name of dimethyl 2-(3-fluorophenoxy)propanedioate (CID 94688000) is dimethyl 2-(3-fluorophenoxy)propanedioate.
What is the SMILES notation for dimethyl 2-(3-fluorophenoxy)propanedioate?
The canonical SMILES for dimethyl 2-(3-fluorophenoxy)propanedioate is COC(=O)C(Oc1cccc(F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-fluorophenoxy)propanedioate?
The InChIKey is PUMWAIRKCNJVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-15-10(13)9(11(14)16-2)17-8-5-3-4-7(12)6-8/h3-6,9H,1-2H3.
What are the key properties of dimethyl 2-(3-fluorophenoxy)propanedioate?
dimethyl 2-(3-fluorophenoxy)propanedioate has a molecular weight of 242.20 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-fluorophenoxy)propanedioate is sourced from PubChem (CID 94688000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).