dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate

C13H12BrF2NO5 — CID 168569589

IUPACdimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Br)c(F)c(F)c1OC)C(=O)OC
InChIInChI=1S/C13H12BrF2NO5/c1-20-9(18)5-8(13(19)22-3)17-7-4-6(14)10(15)11(16)12(7)21-2/h4-5,17H,1-3H3/b8-5+
InChIKeyWBQXTEVKSUGAQQ-VMPITWQZSA-N
MW380.14 g/mol
LogP2.38
Rot. Bonds5

About dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate

dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate (PubChem CID 168569589) has the molecular formula C13H12BrF2NO5 and a molecular weight of 380.14 g/mol. Its IUPAC name is dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
PubChem CID168569589
Molecular FormulaC13H12BrF2NO5
Molecular Weight380.14 g/mol
Exact Mass378.99
IUPAC Namedimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Br)c(F)c(F)c1OC)C(=O)OC
InChIInChI=1S/C13H12BrF2NO5/c1-20-9(18)5-8(13(19)22-3)17-7-4-6(14)10(15)11(16)12(7)21-2/h4-5,17H,1-3H3/b8-5+
InChIKeyWBQXTEVKSUGAQQ-VMPITWQZSA-N
XLogP2.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
CID 168569460
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
CID 168567545

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate (CID 168569589) is dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(Br)c(F)c(F)c1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate?
The InChIKey is WBQXTEVKSUGAQQ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12BrF2NO5/c1-20-9(18)5-8(13(19)22-3)17-7-4-6(14)10(15)11(16)12(7)21-2/h4-5,17H,1-3H3/b8-5+.
What are the key properties of dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate?
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate has a molecular weight of 380.14 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate is sourced from PubChem (CID 168569589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).