ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C25H25FN2O6 — CID 3596301

IUPACethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)C(=C(C)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O
InChIInChI=1S/C25H25FN2O6/c1-4-33-24(31)16-6-12-19(13-7-16)28-21(29)14-20(23(28)30)22(25(32)34-5-2)15(3)27-18-10-8-17(26)9-11-18/h6-13,20,27H,4-5,14H2,1-3H3
InChIKeyZUOYVLVUXIFKFP-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.83
Rot. Bonds8

About ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 3596301) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID3596301
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Nameethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)C(=C(C)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O
InChIInChI=1S/C25H25FN2O6/c1-4-33-24(31)16-6-12-19(13-7-16)28-21(29)14-20(23(28)30)22(25(32)34-5-2)15(3)27-18-10-8-17(26)9-11-18/h6-13,20,27H,4-5,14H2,1-3H3
InChIKeyZUOYVLVUXIFKFP-UHFFFAOYSA-N
XLogP3.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 3596301) is ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)C(=C(C)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O.
What is the InChIKey of ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ZUOYVLVUXIFKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6/c1-4-33-24(31)16-6-12-19(13-7-16)28-21(29)14-20(23(28)30)22(25(32)34-5-2)15(3)27-18-10-8-17(26)9-11-18/h6-13,20,27H,4-5,14H2,1-3H3.
What are the key properties of ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 468.48 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1-ethoxy-3-(4-fluoroanilino)-1-oxobut-2-en-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 3596301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).