ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate

C18H18BrNO2 — CID 102443649

IUPACethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate
SMILESCCOC(=O)/C=C/C(Nc1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H18BrNO2/c1-2-22-18(21)13-12-17(15-10-6-7-11-16(15)19)20-14-8-4-3-5-9-14/h3-13,17,20H,2H2,1H3/b13-12+
InChIKeyPFFQHQJLVYLDIO-OUKQBFOZSA-N
MW360.25 g/mol
LogP4.72
Rot. Bonds6

About ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate

ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate (PubChem CID 102443649) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate
PubChem CID102443649
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Nameethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate
SMILESCCOC(=O)/C=C/C(Nc1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H18BrNO2/c1-2-22-18(21)13-12-17(15-10-6-7-11-16(15)19)20-14-8-4-3-5-9-14/h3-13,17,20H,2H2,1H3/b13-12+
InChIKeyPFFQHQJLVYLDIO-OUKQBFOZSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-anilino-5-methylhex-2-enoate
CID 177465792
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate
CID 54321606
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
CID 172883178
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
CID 159333671
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
methyl 2-(2-bromophenyl)-2-(3-methylanilino)acetate
CID 60993931

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate (CID 102443649) is ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate is CCOC(=O)/C=C/C(Nc1ccccc1)c1ccccc1Br.
What is the InChIKey of ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate?
The InChIKey is PFFQHQJLVYLDIO-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-2-22-18(21)13-12-17(15-10-6-7-11-16(15)19)20-14-8-4-3-5-9-14/h3-13,17,20H,2H2,1H3/b13-12+.
What are the key properties of ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate?
ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate has a molecular weight of 360.25 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate is sourced from PubChem (CID 102443649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).