diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate

C17H20FNO4 — CID 67075863

IUPACdiethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate
SMILESCC=C(NC=C(C(=O)OCC)C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO4/c1-4-15(12-7-9-13(18)10-8-12)19-11-14(16(20)22-5-2)17(21)23-6-3/h4,7-11,19H,5-6H2,1-3H3
InChIKeyLBTGJSFHFXGGGZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.79
Rot. Bonds7

About diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate

diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate (PubChem CID 67075863) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate
PubChem CID67075863
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namediethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate
SMILESCC=C(NC=C(C(=O)OCC)C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO4/c1-4-15(12-7-9-13(18)10-8-12)19-11-14(16(20)22-5-2)17(21)23-6-3/h4,7-11,19H,5-6H2,1-3H3
InChIKeyLBTGJSFHFXGGGZ-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.79
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 diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate (CID 67075863) is diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate is CC=C(NC=C(C(=O)OCC)C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate?
The InChIKey is LBTGJSFHFXGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-4-15(12-7-9-13(18)10-8-12)19-11-14(16(20)22-5-2)17(21)23-6-3/h4,7-11,19H,5-6H2,1-3H3.
What are the key properties of diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate?
diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate has a molecular weight of 321.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-(4-fluorophenyl)prop-1-enylamino]methylidene]propanedioate is sourced from PubChem (CID 67075863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).