diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate

C23H21BrO6 — CID 53309818

IUPACdiethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(-c3ccccc3)cc2)OC1=O
InChIInChI=1S/C23H21BrO6/c1-3-28-20(25)18-19(22(27)29-4-2)23(14-24,30-21(18)26)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyVVPDIYRMTOJYKB-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.92
Rot. Bonds7

About diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate

diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate (PubChem CID 53309818) has the molecular formula C23H21BrO6 and a molecular weight of 473.32 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate
PubChem CID53309818
Molecular FormulaC23H21BrO6
Molecular Weight473.32 g/mol
Exact Mass472.05
IUPAC Namediethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(-c3ccccc3)cc2)OC1=O
InChIInChI=1S/C23H21BrO6/c1-3-28-20(25)18-19(22(27)29-4-2)23(14-24,30-21(18)26)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyVVPDIYRMTOJYKB-UHFFFAOYSA-N
XLogP3.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate (CID 53309818) is diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(CBr)(c2ccc(-c3ccccc3)cc2)OC1=O.
What is the InChIKey of diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
The InChIKey is VVPDIYRMTOJYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO6/c1-3-28-20(25)18-19(22(27)29-4-2)23(14-24,30-21(18)26)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate?
diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate has a molecular weight of 473.32 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)-5-oxo-2-(4-phenylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 53309818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).