diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate

C16H17FO5 — CID 88901261

IUPACdiethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate
SMILESC=C(F)c1c(C=O)cccc1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H17FO5/c1-4-21-15(19)14(16(20)22-5-2)12-8-6-7-11(9-18)13(12)10(3)17/h6-9,14H,3-5H2,1-2H3
InChIKeyIUYXTSANUSTSKR-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.65
Rot. Bonds7

About diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate

diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate (PubChem CID 88901261) has the molecular formula C16H17FO5 and a molecular weight of 308.31 g/mol. Its IUPAC name is diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate
PubChem CID88901261
Molecular FormulaC16H17FO5
Molecular Weight308.31 g/mol
Exact Mass308.11
IUPAC Namediethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate
SMILESC=C(F)c1c(C=O)cccc1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H17FO5/c1-4-21-15(19)14(16(20)22-5-2)12-8-6-7-11(9-18)13(12)10(3)17/h6-9,14H,3-5H2,1-2H3
InChIKeyIUYXTSANUSTSKR-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate?
The IUPAC name of diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate (CID 88901261) is diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate is C=C(F)c1c(C=O)cccc1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate?
The InChIKey is IUYXTSANUSTSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO5/c1-4-21-15(19)14(16(20)22-5-2)12-8-6-7-11(9-18)13(12)10(3)17/h6-9,14H,3-5H2,1-2H3.
What are the key properties of diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate?
diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate has a molecular weight of 308.31 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(1-fluoroethenyl)-3-formylphenyl]propanedioate is sourced from PubChem (CID 88901261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).