dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate

C18H14BrF2NO5 — CID 168567355

IUPACdimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccc(F)cc2F)c(Br)c1)C(=O)OC
InChIInChI=1S/C18H14BrF2NO5/c1-25-17(23)9-14(18(24)26-2)22-11-4-6-15(12(19)8-11)27-16-5-3-10(20)7-13(16)21/h3-9,22H,1-2H3/b14-9+
InChIKeyODZKVFCSAXXELW-NTEUORMPSA-N
MW442.21 g/mol
LogP4.16
Rot. Bonds6

About dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate

dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate (PubChem CID 168567355) has the molecular formula C18H14BrF2NO5 and a molecular weight of 442.21 g/mol. Its IUPAC name is dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
PubChem CID168567355
Molecular FormulaC18H14BrF2NO5
Molecular Weight442.21 g/mol
Exact Mass441.00
IUPAC Namedimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccc(F)cc2F)c(Br)c1)C(=O)OC
InChIInChI=1S/C18H14BrF2NO5/c1-25-17(23)9-14(18(24)26-2)22-11-4-6-15(12(19)8-11)27-16-5-3-10(20)7-13(16)21/h3-9,22H,1-2H3/b14-9+
InChIKeyODZKVFCSAXXELW-NTEUORMPSA-N
XLogP4.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate
CID 168568157
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
N-[3-bromo-4-(2,4-difluorophenoxy)phenyl]-2-cyanoacetamide
CID 168523728
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
CID 168569936
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate (CID 168567355) is dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Oc2ccc(F)cc2F)c(Br)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate?
The InChIKey is ODZKVFCSAXXELW-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14BrF2NO5/c1-25-17(23)9-14(18(24)26-2)22-11-4-6-15(12(19)8-11)27-16-5-3-10(20)7-13(16)21/h3-9,22H,1-2H3/b14-9+.
What are the key properties of dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate has a molecular weight of 442.21 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168567355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).