dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate

C21H23Br2NO5 — CID 24894384

IUPACdimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H23Br2NO5/c1-27-19(25)16-17(20(26)28-2)21(12-22,13-8-10-14(23)11-9-13)29-18(16)24-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3/b24-18-
InChIKeyYRGMVGDGAYUWRE-MOHJPFBDSA-N
MW529.23 g/mol
LogP4.44
Rot. Bonds5

About dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate

dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate (PubChem CID 24894384) has the molecular formula C21H23Br2NO5 and a molecular weight of 529.23 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
PubChem CID24894384
Molecular FormulaC21H23Br2NO5
Molecular Weight529.23 g/mol
Exact Mass526.99
IUPAC Namedimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H23Br2NO5/c1-27-19(25)16-17(20(26)28-2)21(12-22,13-8-10-14(23)11-9-13)29-18(16)24-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3/b24-18-
InChIKeyYRGMVGDGAYUWRE-MOHJPFBDSA-N
XLogP4.44
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate (CID 24894384) is dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
The InChIKey is YRGMVGDGAYUWRE-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H23Br2NO5/c1-27-19(25)16-17(20(26)28-2)21(12-22,13-8-10-14(23)11-9-13)29-18(16)24-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3/b24-18-.
What are the key properties of dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate has a molecular weight of 529.23 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate is sourced from PubChem (CID 24894384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).