diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate

C18H19FN2O4 — CID 13437786

IUPACdiethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(-n2cccc2)c1)C(=O)OCC
InChIInChI=1S/C18H19FN2O4/c1-3-24-17(22)14(18(23)25-4-2)12-20-13-7-8-15(19)16(11-13)21-9-5-6-10-21/h5-12,20H,3-4H2,1-2H3
InChIKeyCUMFGFOACYLKMY-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.04
Rot. Bonds7

About diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate

diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate (PubChem CID 13437786) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate
PubChem CID13437786
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namediethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(-n2cccc2)c1)C(=O)OCC
InChIInChI=1S/C18H19FN2O4/c1-3-24-17(22)14(18(23)25-4-2)12-20-13-7-8-15(19)16(11-13)21-9-5-6-10-21/h5-12,20H,3-4H2,1-2H3
InChIKeyCUMFGFOACYLKMY-UHFFFAOYSA-N
XLogP3.04
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate (CID 13437786) is diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(-n2cccc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate?
The InChIKey is CUMFGFOACYLKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-3-24-17(22)14(18(23)25-4-2)12-20-13-7-8-15(19)16(11-13)21-9-5-6-10-21/h5-12,20H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate?
diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate has a molecular weight of 346.36 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-fluoro-3-pyrrol-1-ylanilino)methylidene]propanedioate is sourced from PubChem (CID 13437786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).