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

C24H19BrF3NO2 — CID 176526270

IUPACethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)cc(F)c(F)c1Br)c1ccccc1
InChIInChI=1S/C24H19BrF3NO2/c1-2-31-23(30)24(17-11-7-4-8-12-17,14-13-16-9-5-3-6-10-16)29-22-19(27)15-18(26)21(28)20(22)25/h3-15,29H,2H2,1H3/b14-13+
InChIKeyDITYUVJIZFBLNU-BUHFOSPRSA-N
MW490.32 g/mol
LogP6.45
Rot. Bonds7

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

ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate (PubChem CID 176526270) has the molecular formula C24H19BrF3NO2 and a molecular weight of 490.32 g/mol. Its IUPAC name is ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate
PubChem CID176526270
Molecular FormulaC24H19BrF3NO2
Molecular Weight490.32 g/mol
Exact Mass489.06
IUPAC Nameethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)cc(F)c(F)c1Br)c1ccccc1
InChIInChI=1S/C24H19BrF3NO2/c1-2-31-23(30)24(17-11-7-4-8-12-17,14-13-16-9-5-3-6-10-16)29-22-19(27)15-18(26)21(28)20(22)25/h3-15,29H,2H2,1H3/b14-13+
InChIKeyDITYUVJIZFBLNU-BUHFOSPRSA-N
XLogP6.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.32
LogP ≤ 56.45
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-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate?
The IUPAC name of ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate (CID 176526270) is ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate is CCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)cc(F)c(F)c1Br)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate?
The InChIKey is DITYUVJIZFBLNU-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H19BrF3NO2/c1-2-31-23(30)24(17-11-7-4-8-12-17,14-13-16-9-5-3-6-10-16)29-22-19(27)15-18(26)21(28)20(22)25/h3-15,29H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate?
ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate has a molecular weight of 490.32 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-bromo-3,4,6-trifluoroanilino)-2,4-diphenylbut-3-enoate is sourced from PubChem (CID 176526270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).