dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate

C12H12FNO4 — CID 15401824

IUPACdimethyl (E)-2-(4-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H12FNO4/c1-17-11(15)7-10(12(16)18-2)14-9-5-3-8(13)4-6-9/h3-7,14H,1-2H3/b10-7+
InChIKeyIWGZLRYPIYIXPF-JXMROGBWSA-N
MW253.23 g/mol
LogP1.47
Rot. Bonds4

About dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate

dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate (PubChem CID 15401824) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-fluoroanilino)but-2-enedioate
PubChem CID15401824
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namedimethyl (E)-2-(4-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C12H12FNO4/c1-17-11(15)7-10(12(16)18-2)14-9-5-3-8(13)4-6-9/h3-7,14H,1-2H3/b10-7+
InChIKeyIWGZLRYPIYIXPF-JXMROGBWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate (CID 15401824) is dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate?
The InChIKey is IWGZLRYPIYIXPF-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-17-11(15)7-10(12(16)18-2)14-9-5-3-8(13)4-6-9/h3-7,14H,1-2H3/b10-7+.
What are the key properties of dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate?
dimethyl (E)-2-(4-fluoroanilino)but-2-enedioate 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 (E)-2-(4-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 15401824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).