diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate

C21H26ClNO5 — CID 102054410

IUPACdiethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H26ClNO5/c1-6-26-18(24)15-16(19(25)27-7-2)21(13-22,14-11-9-8-10-12-14)28-17(15)23-20(3,4)5/h8-12H,6-7,13H2,1-5H3/b23-17-
InChIKeyHQTIJHOHZWIFID-QJOMJCCJSA-N
MW407.89 g/mol
LogP3.77
Rot. Bonds6

About diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate

diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate (PubChem CID 102054410) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
PubChem CID102054410
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC Namediethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H26ClNO5/c1-6-26-18(24)15-16(19(25)27-7-2)21(13-22,14-11-9-8-10-12-14)28-17(15)23-20(3,4)5/h8-12H,6-7,13H2,1-5H3/b23-17-
InChIKeyHQTIJHOHZWIFID-QJOMJCCJSA-N
XLogP3.77
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.77
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

diethyl 2-(bromomethyl)-2-(4-chlorophenyl)-5-oxofuran-3,4-dicarboxylate
CID 53309952
chloroethane;ethyl benzoate
CID 91175503
ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
dimethyl 5-tert-butylimino-2-(2-chlorophenyl)-2-cyanofuran-3,4-dicarboxylate
CID 101391014
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
CID 100922090
CID 100922090
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate
CID 139215251
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
CID 158970570
CID 158970570
ethyl 1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole-3-carboxylate
CID 63381973

Frequently Asked Questions

What is the IUPAC name of diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate (CID 102054410) is diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C(C)(C)C.
What is the InChIKey of diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is HQTIJHOHZWIFID-QJOMJCCJSA-N. The full InChI is InChI=1S/C21H26ClNO5/c1-6-26-18(24)15-16(19(25)27-7-2)21(13-22,14-11-9-8-10-12-14)28-17(15)23-20(3,4)5/h8-12H,6-7,13H2,1-5H3/b23-17-.
What are the key properties of diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate?
diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 407.89 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 102054410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).