methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate

C16H12N2O4 — CID 169332994

IUPACmethyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2ccnc2)cc1-c1ccc(C=O)o1
InChIInChI=1S/C16H12N2O4/c1-21-16(20)13-4-2-11(18-7-6-17-10-18)8-14(13)15-5-3-12(9-19)22-15/h2-10H,1H3
InChIKeyFREPMNDOYJXOPQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate

methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate (PubChem CID 169332994) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate
PubChem CID169332994
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2ccnc2)cc1-c1ccc(C=O)o1
InChIInChI=1S/C16H12N2O4/c1-21-16(20)13-4-2-11(18-7-6-17-10-18)8-14(13)15-5-3-12(9-19)22-15/h2-10H,1H3
InChIKeyFREPMNDOYJXOPQ-UHFFFAOYSA-N
XLogP2.73
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate?
The IUPAC name of methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate (CID 169332994) is methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate.
What is the SMILES notation for methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate?
The canonical SMILES for methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate is COC(=O)c1ccc(-n2ccnc2)cc1-c1ccc(C=O)o1.
What is the InChIKey of methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate?
The InChIKey is FREPMNDOYJXOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-16(20)13-4-2-11(18-7-6-17-10-18)8-14(13)15-5-3-12(9-19)22-15/h2-10H,1H3.
What are the key properties of methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate?
methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate has a molecular weight of 296.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate is sourced from PubChem (CID 169332994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).