dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate

C18H21Br2NO4 — CID 168567777

IUPACdimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(C2CCCCC2)cc1Br)C(=O)OC
InChIInChI=1S/C18H21Br2NO4/c1-24-16(22)10-15(18(23)25-2)21-17-13(19)8-12(9-14(17)20)11-6-4-3-5-7-11/h8-11,21H,3-7H2,1-2H3/b15-10+
InChIKeyDQUBTWNIFXDLGS-XNTDXEJSSA-N
MW475.18 g/mol
LogP4.90
Rot. Bonds5

About dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate

dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate (PubChem CID 168567777) has the molecular formula C18H21Br2NO4 and a molecular weight of 475.18 g/mol. Its IUPAC name is dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate
PubChem CID168567777
Molecular FormulaC18H21Br2NO4
Molecular Weight475.18 g/mol
Exact Mass472.98
IUPAC Namedimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(C2CCCCC2)cc1Br)C(=O)OC
InChIInChI=1S/C18H21Br2NO4/c1-24-16(22)10-15(18(23)25-2)21-17-13(19)8-12(9-14(17)20)11-6-4-3-5-7-11/h8-11,21H,3-7H2,1-2H3/b15-10+
InChIKeyDQUBTWNIFXDLGS-XNTDXEJSSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.18
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
CID 168568043
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate (CID 168567777) is dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(Br)cc(C2CCCCC2)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate?
The InChIKey is DQUBTWNIFXDLGS-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H21Br2NO4/c1-24-16(22)10-15(18(23)25-2)21-17-13(19)8-12(9-14(17)20)11-6-4-3-5-7-11/h8-11,21H,3-7H2,1-2H3/b15-10+.
What are the key properties of dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate?
dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate has a molecular weight of 475.18 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate is sourced from PubChem (CID 168567777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).