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

C12H11FO4 — CID 11020935

IUPACdimethyl 2-[(4-fluorophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H11FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyWVFFLBVHNOAHFP-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.56
Rot. Bonds3

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

dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate (PubChem CID 11020935) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-fluorophenyl)methylidene]propanedioate
PubChem CID11020935
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Namedimethyl 2-[(4-fluorophenyl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H11FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyWVFFLBVHNOAHFP-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.56
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 dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate (CID 11020935) is dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate is COC(=O)C(=Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
The InChIKey is WVFFLBVHNOAHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-7H,1-2H3.
What are the key properties of dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate?
dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate has a molecular weight of 238.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate is sourced from PubChem (CID 11020935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).