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

C24H20BrF2NO2 — CID 176526271

IUPACethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)cc(F)cc1Br)c1ccccc1
InChIInChI=1S/C24H20BrF2NO2/c1-2-30-23(29)24(18-11-7-4-8-12-18,14-13-17-9-5-3-6-10-17)28-22-20(25)15-19(26)16-21(22)27/h3-16,28H,2H2,1H3/b14-13+
InChIKeyVAXAEZWJFBCGQM-BUHFOSPRSA-N
MW472.33 g/mol
LogP6.31
Rot. Bonds7

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

ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate (PubChem CID 176526271) has the molecular formula C24H20BrF2NO2 and a molecular weight of 472.33 g/mol. Its IUPAC name is ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate
PubChem CID176526271
Molecular FormulaC24H20BrF2NO2
Molecular Weight472.33 g/mol
Exact Mass471.06
IUPAC Nameethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)cc(F)cc1Br)c1ccccc1
InChIInChI=1S/C24H20BrF2NO2/c1-2-30-23(29)24(18-11-7-4-8-12-18,14-13-17-9-5-3-6-10-17)28-22-20(25)15-19(26)16-21(22)27/h3-16,28H,2H2,1H3/b14-13+
InChIKeyVAXAEZWJFBCGQM-BUHFOSPRSA-N
XLogP6.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate?
The IUPAC name of ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate (CID 176526271) is ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate is CCOC(=O)C(/C=C/c1ccccc1)(Nc1c(F)cc(F)cc1Br)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate?
The InChIKey is VAXAEZWJFBCGQM-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H20BrF2NO2/c1-2-30-23(29)24(18-11-7-4-8-12-18,14-13-17-9-5-3-6-10-17)28-22-20(25)15-19(26)16-21(22)27/h3-16,28H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate?
ethyl (E)-2-(2-bromo-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate has a molecular weight of 472.33 g/mol, XLogP of 6.31, 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-4,6-difluoroanilino)-2,4-diphenylbut-3-enoate is sourced from PubChem (CID 176526271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).