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

C23H28ClNO5 — CID 102054411

IUPACdiethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C23H28ClNO5/c1-3-28-21(26)18-19(22(27)29-4-2)23(15-24,16-11-7-5-8-12-16)30-20(18)25-17-13-9-6-10-14-17/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3/b25-20-
InChIKeyWERCDWASCVTUBI-QQTULTPQSA-N
MW433.93 g/mol
LogP4.30
Rot. Bonds7

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

diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (PubChem CID 102054411) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
PubChem CID102054411
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Namediethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C23H28ClNO5/c1-3-28-21(26)18-19(22(27)29-4-2)23(15-24,16-11-7-5-8-12-16)30-20(18)25-17-13-9-6-10-14-17/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3/b25-20-
InChIKeyWERCDWASCVTUBI-QQTULTPQSA-N
XLogP4.30
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.30
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-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (CID 102054411) is diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CCl)(c2ccccc2)O/C1=N\C1CCCCC1.
What is the InChIKey of diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is WERCDWASCVTUBI-QQTULTPQSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-3-28-21(26)18-19(22(27)29-4-2)23(15-24,16-11-7-5-8-12-16)30-20(18)25-17-13-9-6-10-14-17/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3/b25-20-.
What are the key properties of diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 433.93 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 102054411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).