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

C21H25Br2NO5 — CID 102054415

IUPACdiethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H25Br2NO5/c1-6-27-18(25)15-16(19(26)28-7-2)21(12-22,13-8-10-14(23)11-9-13)29-17(15)24-20(3,4)5/h8-11H,6-7,12H2,1-5H3/b24-17-
InChIKeyLNYSYMZQJJUMKU-ULJHMMPZSA-N
MW531.24 g/mol
LogP4.69
Rot. Bonds6

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

diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate (PubChem CID 102054415) has the molecular formula C21H25Br2NO5 and a molecular weight of 531.24 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate
PubChem CID102054415
Molecular FormulaC21H25Br2NO5
Molecular Weight531.24 g/mol
Exact Mass529.01
IUPAC Namediethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H25Br2NO5/c1-6-27-18(25)15-16(19(26)28-7-2)21(12-22,13-8-10-14(23)11-9-13)29-17(15)24-20(3,4)5/h8-11H,6-7,12H2,1-5H3/b24-17-
InChIKeyLNYSYMZQJJUMKU-ULJHMMPZSA-N
XLogP4.69
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.24
LogP ≤ 54.69
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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Related Compounds

Dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 134878077
(5z)-Dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-(cyclo-hexylimino)-2,5-dihydrofuran-3,4-dicarboxylate
CID 24894384
Dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 90802231
Dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
CID 101391009
(5z)-Diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-(cyclo-hexylimino)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054413
(5z)-Dimethyl 5-(t-butylimino)-2-(bromomethyl)-2-(4-bromophenyl)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054414
[(4R)-4-(acetyloxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]methyl 4-bromobenzoate
CID 102181639
(5E)-Dimethyl 2-bromomethyl-5-cyclohexylimino-2-phenyl-2,5-dihydrofuran-3,4-dicarboxylate
CID 139076383
ethyl (4R)-2-(4-bromophenyl)-4-[(1-methylcyclohexanecarbonyl)oxymethyl]-5H-1,3-oxazole-4-carboxylate
CID 176899131
Dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 53309232
Diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 53309233
Dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate
CID 53309368

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate (CID 102054415) is diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Br)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
The InChIKey is LNYSYMZQJJUMKU-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H25Br2NO5/c1-6-27-18(25)15-16(19(26)28-7-2)21(12-22,13-8-10-14(23)11-9-13)29-17(15)24-20(3,4)5/h8-11H,6-7,12H2,1-5H3/b24-17-.
What are the key properties of diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-tert-butyliminofuran-3,4-dicarboxylate has a molecular weight of 531.24 g/mol, XLogP of 4.69, 6 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-tert-butyliminofuran-3,4-dicarboxylate is sourced from PubChem (CID 102054415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).