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

C20H24BrNO5 — CID 53309232

IUPACdimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(C)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C20H24BrNO5/c1-12-7-9-13(10-8-12)20(11-21)15(18(24)26-6)14(17(23)25-5)16(27-20)22-19(2,3)4/h7-10H,11H2,1-6H3/b22-16-
InChIKeyOOALCEQRZYIHCU-JWGURIENSA-N
MW438.32 g/mol
LogP3.46
Rot. Bonds4

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

dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate (PubChem CID 53309232) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
PubChem CID53309232
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Namedimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(C)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C20H24BrNO5/c1-12-7-9-13(10-8-12)20(11-21)15(18(24)26-6)14(17(23)25-5)16(27-20)22-19(2,3)4/h7-10H,11H2,1-6H3/b22-16-
InChIKeyOOALCEQRZYIHCU-JWGURIENSA-N
XLogP3.46
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.46
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 dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate (CID 53309232) is dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(C)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
The InChIKey is OOALCEQRZYIHCU-JWGURIENSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-12-7-9-13(10-8-12)20(11-21)15(18(24)26-6)14(17(23)25-5)16(27-20)22-19(2,3)4/h7-10H,11H2,1-6H3/b22-16-.
What are the key properties of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate has a molecular weight of 438.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-methylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).