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

C22H26BrNO5 — CID 53309518

IUPACdimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(C)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C22H26BrNO5/c1-14-9-11-15(12-10-14)22(13-23)18(21(26)28-3)17(20(25)27-2)19(29-22)24-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3/b24-19-
InChIKeyZEIWNCAECBGOLG-CLCOLTQESA-N
MW464.36 g/mol
LogP3.99
Rot. Bonds5

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

dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate (PubChem CID 53309518) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
PubChem CID53309518
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Namedimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(C)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C22H26BrNO5/c1-14-9-11-15(12-10-14)22(13-23)18(21(26)28-3)17(20(25)27-2)19(29-22)24-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3/b24-19-
InChIKeyZEIWNCAECBGOLG-CLCOLTQESA-N
XLogP3.99
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.99
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-(bromomethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 90802231
(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
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
Diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate
CID 53309818
Dimethyl 2-(chloromethyl)-5-cyclohexylimino-2-phenylfuran-3,4-dicarboxylate
CID 102054408

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate (CID 53309518) is dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(C)cc2)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The InChIKey is ZEIWNCAECBGOLG-CLCOLTQESA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-14-9-11-15(12-10-14)22(13-23)18(21(26)28-3)17(20(25)27-2)19(29-22)24-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3/b24-19-.
What are the key properties of dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-5-cyclohexylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate has a molecular weight of 464.36 g/mol, XLogP of 3.99, 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-(4-methylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).