ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate

C24H18BrF4NO2 — CID 176526263

IUPACethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)c(F)c(Br)c(F)c1F)c1ccccc1
InChIInChI=1S/C24H18BrF4NO2/c1-2-32-23(31)24(16-11-7-4-8-12-16,14-13-15-9-5-3-6-10-15)30-22-20(28)18(26)17(25)19(27)21(22)29/h3-14,30H,2H2,1H3/b14-13+
InChIKeyHORPQNMLBFNYGL-BUHFOSPRSA-N
MW508.31 g/mol
LogP6.59
Rot. Bonds7

About ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate

ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate (PubChem CID 176526263) has the molecular formula C24H18BrF4NO2 and a molecular weight of 508.31 g/mol. Its IUPAC name is ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate
PubChem CID176526263
Molecular FormulaC24H18BrF4NO2
Molecular Weight508.31 g/mol
Exact Mass507.05
IUPAC Nameethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)c(F)c(Br)c(F)c1F)c1ccccc1
InChIInChI=1S/C24H18BrF4NO2/c1-2-32-23(31)24(16-11-7-4-8-12-16,14-13-15-9-5-3-6-10-15)30-22-20(28)18(26)17(25)19(27)21(22)29/h3-14,30H,2H2,1H3/b14-13+
InChIKeyHORPQNMLBFNYGL-BUHFOSPRSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.31
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate?
The IUPAC name of ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate (CID 176526263) is ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate is CCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)c(F)c(Br)c(F)c1F)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate?
The InChIKey is HORPQNMLBFNYGL-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H18BrF4NO2/c1-2-32-23(31)24(16-11-7-4-8-12-16,14-13-15-9-5-3-6-10-15)30-22-20(28)18(26)17(25)19(27)21(22)29/h3-14,30H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate?
ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate has a molecular weight of 508.31 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-bromo-2,3,5,6-tetrafluoroanilino)-2,4-diphenylbut-3-enoate is sourced from PubChem (CID 176526263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).