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

C21H24BrNO5 — CID 90802231

IUPACdimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H24BrNO5/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-
InChIKeyZSSJLZWTYDRCSL-NKFKGCMQSA-N
MW450.33 g/mol
LogP3.68
Rot. Bonds5

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

dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (PubChem CID 90802231) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
PubChem CID90802231
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Namedimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccccc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H24BrNO5/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-
InChIKeyZSSJLZWTYDRCSL-NKFKGCMQSA-N
XLogP3.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.68
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

Dimethyl 5-cyclohexylimino-4'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437614
Dimethyl 5-cyclohexylimino-2'-oxospiro[furan-2,1'-naphthalene]-3,4-dicarboxylate
CID 15437618
(5z)-Dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-(cyclo-hexylimino)-2,5-dihydrofuran-3,4-dicarboxylate
CID 24894384
Dimethyl 2-benzoyl-5-(cyclohexylimino)-2-phenyl-2,5-dihydrofuran-3,4-dicarboxylate
CID 101272693
Dimethyl 2-cyclohexylimino-6-phenylpyran-3,4-dicarboxylate
CID 102049367
(5z)-Diethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-(cyclo-hexylimino)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054413
(5z)-Dimethyl 5-(t-butylimino)-2-(bromomethyl)-2-(4-bromophenyl)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054414
(5z)-Diethyl 5-(t-butylimino)-2-(bromomethyl)-2-(4-bromo-phenyl)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054415
Ethyl 2-methyl-5,5-diphenyloxazoline-4-carboxylate
CID 129784839
dimethyl 5-cyclohexylimino-2-phenyl-2H-furan-3,4-dicarboxylate
CID 134873038
(5E)-Dimethyl 2-bromomethyl-5-cyclohexylimino-2-phenyl-2,5-dihydrofuran-3,4-dicarboxylate
CID 139076383
Dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate
CID 54762647

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate (CID 90802231) is dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccccc2)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is ZSSJLZWTYDRCSL-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H24BrNO5/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-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 450.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 90802231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).