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

C21H24ClNO5 — CID 102054408

IUPACdimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CCl)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H24ClNO5/c1-26-19(24)16-17(20(25)27-2)21(13-22,14-9-5-3-6-10-14)28-18(16)23-15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3/b23-18-
InChIKeyXWZIDLKEUKPNMV-NKFKGCMQSA-N
MW405.88 g/mol
LogP3.52
Rot. Bonds5

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

dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (PubChem CID 102054408) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
PubChem CID102054408
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Namedimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CCl)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H24ClNO5/c1-26-19(24)16-17(20(25)27-2)21(13-22,14-9-5-3-6-10-14)28-18(16)23-15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3/b23-18-
InChIKeyXWZIDLKEUKPNMV-NKFKGCMQSA-N
XLogP3.52
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.52
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'}

Analyze dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (CID 102054408) is dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CCl)(c2ccccc2)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is XWZIDLKEUKPNMV-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-26-19(24)16-17(20(25)27-2)21(13-22,14-9-5-3-6-10-14)28-18(16)23-15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3/b23-18-.
What are the key properties of dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 405.88 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 102054408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).