diethyl 2-[(4-fluorophenyl)methylidene]propanedioate

C14H15FO4 — CID 2765866

IUPACdiethyl 2-[(4-fluorophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C14H15FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyOOZVIHFMGQDKDB-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.34
Rot. Bonds5

About diethyl 2-[(4-fluorophenyl)methylidene]propanedioate

diethyl 2-[(4-fluorophenyl)methylidene]propanedioate (PubChem CID 2765866) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is diethyl 2-[(4-fluorophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-fluorophenyl)methylidene]propanedioate
PubChem CID2765866
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Namediethyl 2-[(4-fluorophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C14H15FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyOOZVIHFMGQDKDB-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-fluorophenyl)methylidene]propanedioate (CID 2765866) is diethyl 2-[(4-fluorophenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-fluorophenyl)methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
The InChIKey is OOZVIHFMGQDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
diethyl 2-[(4-fluorophenyl)methylidene]propanedioate has a molecular weight of 266.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-fluorophenyl)methylidene]propanedioate is sourced from PubChem (CID 2765866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).