Butyl 4-[5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
Basic information
- CAS
438492-66-1- Standard SMILES
CCCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(c4ccccc4)N=C3C)o2)cc1- InChIKey
AFTNTXWVUHNCCI-UHFFFAOYSA-N- Molecular formula
- C26H24N2O4
- Average molar mass
- 428.5 g/mol
- Monoisotopic mass
- 428.17360725
Names & identifiers
- Preferred name
- Butyl 4-[5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
- IUPAC
- butyl 4-[5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
- English name
- butyl 4-{5-[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]-2-furyl}benzoate
- Molecular formula
- C26H24N2O4
- Molecular weight
- 428.48
Names & synonyms
butyl 4-{5-[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]-2-furyl}benzoateButyl 4-{5-[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]furan-2-yl}benzoatebutyl 4-[5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoateAM-879/14887212DTXSID101116815Benzoic acid, 4-[5-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2-furanyl]-, butyl ester
Database identifiers
- CAS
438492-66-1- PubChem CID
- 4357482
- DTXSID
DTXSID101116815
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 732
Physicochemical properties
- Boiling point
- 576.6 · 576.6±60.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- -0.4 · -0.40±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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