Basic information
- CAS
445410-78-6- Standard SMILES
COc1cc(C=C2C(=O)N(c3ccc(C(=O)OC(C)C)cc3)N=C2C)ccc1OC(=O)c1cccs1- InChIKey
SGITXOLVINGTHU-UHFFFAOYSA-N- Molecular formula
- C27H24N2O6S
- Average molar mass
- 504.6 g/mol
Names & identifiers
- Preferred name
- [2-Methoxy-4-[[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
- IUPAC
- [2-methoxy-4-[[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
- English name
- 4-({1-[4-(isopropoxycarbonyl)phenyl]-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene}methyl)-2-methoxyphenyl 2-thiophenecarboxylate
- Molecular formula
- C27H24N2O6S
- Molecular weight
- 504.56
Names & synonyms
4-({1-[4-(isopropoxycarbonyl)phenyl]-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene}methyl)-2-methoxyphenyl 2-thiophenecarboxylate
Database identifiers
- CAS
445410-78-6
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 895
Physicochemical properties
- Boiling point
- 684.714 · 684.714±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.292 · 1.292±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.651 · -1.651±0.20(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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