ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate

C22H21FN2O4 — CID 3837617

IUPACethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate
SMILESCCOC(=O)C(=C(C)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H21FN2O4/c1-3-29-22(28)20(14(2)24-16-11-9-15(23)10-12-16)18-13-19(26)25(21(18)27)17-7-5-4-6-8-17/h4-12,18,24H,3,13H2,1-2H3
InChIKeyHKBVMUNJOFXTIR-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate

ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate (PubChem CID 3837617) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate
PubChem CID3837617
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Nameethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate
SMILESCCOC(=O)C(=C(C)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H21FN2O4/c1-3-29-22(28)20(14(2)24-16-11-9-15(23)10-12-16)18-13-19(26)25(21(18)27)17-7-5-4-6-8-17/h4-12,18,24H,3,13H2,1-2H3
InChIKeyHKBVMUNJOFXTIR-UHFFFAOYSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate?
The IUPAC name of ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate (CID 3837617) is ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate.
What is the SMILES notation for ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate?
The canonical SMILES for ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate is CCOC(=O)C(=C(C)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate?
The InChIKey is HKBVMUNJOFXTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-3-29-22(28)20(14(2)24-16-11-9-15(23)10-12-16)18-13-19(26)25(21(18)27)17-7-5-4-6-8-17/h4-12,18,24H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate?
ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate has a molecular weight of 396.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate is sourced from PubChem (CID 3837617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).