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

C23H27Br2NO5 — CID 102054413

IUPACdiethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C23H27Br2NO5/c1-3-29-21(27)18-19(22(28)30-4-2)23(14-24,15-10-12-16(25)13-11-15)31-20(18)26-17-8-6-5-7-9-17/h10-13,17H,3-9,14H2,1-2H3/b26-20-
InChIKeyHUHPMESAPZLPBF-QOMWVZHYSA-N
MW557.28 g/mol
LogP5.22
Rot. Bonds7

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

diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate (PubChem CID 102054413) has the molecular formula C23H27Br2NO5 and a molecular weight of 557.28 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
PubChem CID102054413
Molecular FormulaC23H27Br2NO5
Molecular Weight557.28 g/mol
Exact Mass555.03
IUPAC Namediethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C23H27Br2NO5/c1-3-29-21(27)18-19(22(28)30-4-2)23(14-24,15-10-12-16(25)13-11-15)31-20(18)26-17-8-6-5-7-9-17/h10-13,17H,3-9,14H2,1-2H3/b26-20-
InChIKeyHUHPMESAPZLPBF-QOMWVZHYSA-N
XLogP5.22
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.28
LogP ≤ 55.22
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 diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate (CID 102054413) is diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C1CCCCC1.
What is the InChIKey of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
The InChIKey is HUHPMESAPZLPBF-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H27Br2NO5/c1-3-29-21(27)18-19(22(28)30-4-2)23(14-24,15-10-12-16(25)13-11-15)31-20(18)26-17-8-6-5-7-9-17/h10-13,17H,3-9,14H2,1-2H3/b26-20-.
What are the key properties of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate has a molecular weight of 557.28 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate is sourced from PubChem (CID 102054413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).