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

C21H25BrClNO5 — CID 53309371

IUPACdiethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Cl)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H25BrClNO5/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-
InChIKeyLCQNAGWWCVCWDD-ULJHMMPZSA-N
MW486.79 g/mol
LogP4.58
Rot. Bonds6

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

diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate (PubChem CID 53309371) has the molecular formula C21H25BrClNO5 and a molecular weight of 486.79 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
PubChem CID53309371
Molecular FormulaC21H25BrClNO5
Molecular Weight486.79 g/mol
Exact Mass485.06
IUPAC Namediethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Cl)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H25BrClNO5/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-
InChIKeyLCQNAGWWCVCWDD-ULJHMMPZSA-N
XLogP4.58
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.79
LogP ≤ 54.58
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-chlorophenyl)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate (CID 53309371) is diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(Cl)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
The InChIKey is LCQNAGWWCVCWDD-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H25BrClNO5/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)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-chlorophenyl)furan-3,4-dicarboxylate has a molecular weight of 486.79 g/mol, XLogP of 4.58, 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-chlorophenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).