ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate

C20H16F5NO3 — CID 59002947

IUPACethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate
SMILESCCOC(=O)C(=CC(=O)c1c(F)c(F)c(F)c(F)c1F)NCCc1ccccc1
InChIInChI=1S/C20H16F5NO3/c1-2-29-20(28)12(26-9-8-11-6-4-3-5-7-11)10-13(27)14-15(21)17(23)19(25)18(24)16(14)22/h3-7,10,26H,2,8-9H2,1H3
InChIKeyFVBFLPJLSHYYDW-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.84
Rot. Bonds8

About ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate

ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate (PubChem CID 59002947) has the molecular formula C20H16F5NO3 and a molecular weight of 413.34 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate
PubChem CID59002947
Molecular FormulaC20H16F5NO3
Molecular Weight413.34 g/mol
Exact Mass413.11
IUPAC Nameethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate
SMILESCCOC(=O)C(=CC(=O)c1c(F)c(F)c(F)c(F)c1F)NCCc1ccccc1
InChIInChI=1S/C20H16F5NO3/c1-2-29-20(28)12(26-9-8-11-6-4-3-5-7-11)10-13(27)14-15(21)17(23)19(25)18(24)16(14)22/h3-7,10,26H,2,8-9H2,1H3
InChIKeyFVBFLPJLSHYYDW-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate?
The IUPAC name of ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate (CID 59002947) is ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate.
What is the SMILES notation for ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate?
The canonical SMILES for ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate is CCOC(=O)C(=CC(=O)c1c(F)c(F)c(F)c(F)c1F)NCCc1ccccc1.
What is the InChIKey of ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate?
The InChIKey is FVBFLPJLSHYYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5NO3/c1-2-29-20(28)12(26-9-8-11-6-4-3-5-7-11)10-13(27)14-15(21)17(23)19(25)18(24)16(14)22/h3-7,10,26H,2,8-9H2,1H3.
What are the key properties of ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate?
ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate has a molecular weight of 413.34 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2,3,4,5,6-pentafluorophenyl)-2-(2-phenylethylamino)but-2-enoate is sourced from PubChem (CID 59002947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).