diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate

C22H28BrNO5 — CID 53309233

IUPACdiethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(C)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C22H28BrNO5/c1-7-27-19(25)16-17(20(26)28-8-2)22(13-23,15-11-9-14(3)10-12-15)29-18(16)24-21(4,5)6/h9-12H,7-8,13H2,1-6H3/b24-18-
InChIKeyBSGURKIAWCCHJA-MOHJPFBDSA-N
MW466.37 g/mol
LogP4.24
Rot. Bonds6

About diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate

diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate (PubChem CID 53309233) has the molecular formula C22H28BrNO5 and a molecular weight of 466.37 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
PubChem CID53309233
Molecular FormulaC22H28BrNO5
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Namediethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(C)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C22H28BrNO5/c1-7-27-19(25)16-17(20(26)28-8-2)22(13-23,15-11-9-14(3)10-12-15)29-18(16)24-21(4,5)6/h9-12H,7-8,13H2,1-6H3/b24-18-
InChIKeyBSGURKIAWCCHJA-MOHJPFBDSA-N
XLogP4.24
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.24
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)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate (CID 53309233) is diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(C)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The InChIKey is BSGURKIAWCCHJA-MOHJPFBDSA-N. The full InChI is InChI=1S/C22H28BrNO5/c1-7-27-19(25)16-17(20(26)28-8-2)22(13-23,15-11-9-14(3)10-12-15)29-18(16)24-21(4,5)6/h9-12H,7-8,13H2,1-6H3/b24-18-.
What are the key properties of diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate has a molecular weight of 466.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).