dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate

C12H12FNO4 — CID 102340699

IUPACdimethyl 2-[(3-fluoroanilino)methylidene]propanedioate
SMILESCOC(=O)C(=CNc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C12H12FNO4/c1-17-11(15)10(12(16)18-2)7-14-9-5-3-4-8(13)6-9/h3-7,14H,1-2H3
InChIKeyWGDMKWBARQHFFJ-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.47
Rot. Bonds4

About dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate

dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate (PubChem CID 102340699) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-fluoroanilino)methylidene]propanedioate
PubChem CID102340699
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namedimethyl 2-[(3-fluoroanilino)methylidene]propanedioate
SMILESCOC(=O)C(=CNc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C12H12FNO4/c1-17-11(15)10(12(16)18-2)7-14-9-5-3-4-8(13)6-9/h3-7,14H,1-2H3
InChIKeyWGDMKWBARQHFFJ-UHFFFAOYSA-N
XLogP1.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluoroanilino)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate (CID 102340699) is dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate is COC(=O)C(=CNc1cccc(F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate?
The InChIKey is WGDMKWBARQHFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-17-11(15)10(12(16)18-2)7-14-9-5-3-4-8(13)6-9/h3-7,14H,1-2H3.
What are the key properties of dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate?
dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate has a molecular weight of 253.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-fluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 102340699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).