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

C21H25Cl2NO5 — CID 59051502

IUPACdiethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)(C(Cl)Cl)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H25Cl2NO5/c1-6-27-17(25)14-15(18(26)28-7-2)21(19(22)23,13-11-9-8-10-12-13)29-16(14)24-20(3,4)5/h8-12,19H,6-7H2,1-5H3/b24-16-
InChIKeyHXSRKWZCKZLYMH-JLPGSUDCSA-N
MW442.34 g/mol
LogP4.34
Rot. Bonds6

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

diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate (PubChem CID 59051502) has the molecular formula C21H25Cl2NO5 and a molecular weight of 442.34 g/mol. Its IUPAC name is diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate
PubChem CID59051502
Molecular FormulaC21H25Cl2NO5
Molecular Weight442.34 g/mol
Exact Mass441.11
IUPAC Namediethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)(C(Cl)Cl)O/C1=N\C(C)(C)C
InChIInChI=1S/C21H25Cl2NO5/c1-6-27-17(25)14-15(18(26)28-7-2)21(19(22)23,13-11-9-8-10-12-13)29-16(14)24-20(3,4)5/h8-12,19H,6-7H2,1-5H3/b24-16-
InChIKeyHXSRKWZCKZLYMH-JLPGSUDCSA-N
XLogP4.34
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.34
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 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate (CID 59051502) is diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)(C(Cl)Cl)O/C1=N\C(C)(C)C.
What is the InChIKey of diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is HXSRKWZCKZLYMH-JLPGSUDCSA-N. The full InChI is InChI=1S/C21H25Cl2NO5/c1-6-27-17(25)14-15(18(26)28-7-2)21(19(22)23,13-11-9-8-10-12-13)29-16(14)24-20(3,4)5/h8-12,19H,6-7H2,1-5H3/b24-16-.
What are the key properties of diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate?
diethyl 5-tert-butylimino-2-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 442.34 g/mol, XLogP of 4.34, 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-(dichloromethyl)-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 59051502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).