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

C25H26BrNO5 — CID 53309368

IUPACdimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(-c3ccccc3)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C25H26BrNO5/c1-24(2,3)27-21-19(22(28)30-4)20(23(29)31-5)25(15-26,32-21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-14H,15H2,1-5H3/b27-21-
InChIKeyKZDDZQQPBQFFLJ-MEFGMAGPSA-N
MW500.39 g/mol
LogP4.81
Rot. Bonds5

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

dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate (PubChem CID 53309368) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate
PubChem CID53309368
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Namedimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(-c3ccccc3)cc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C25H26BrNO5/c1-24(2,3)27-21-19(22(28)30-4)20(23(29)31-5)25(15-26,32-21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-14H,15H2,1-5H3/b27-21-
InChIKeyKZDDZQQPBQFFLJ-MEFGMAGPSA-N
XLogP4.81
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.81
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-phenylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate (CID 53309368) is dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc(-c3ccccc3)cc2)O/C1=N\C(C)(C)C.
What is the InChIKey of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
The InChIKey is KZDDZQQPBQFFLJ-MEFGMAGPSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-24(2,3)27-21-19(22(28)30-4)20(23(29)31-5)25(15-26,32-21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-14H,15H2,1-5H3/b27-21-.
What are the key properties of dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-5-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate has a molecular weight of 500.39 g/mol, XLogP of 4.81, 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-tert-butylimino-2-(4-phenylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).