5-(4-Butoxyphenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
Basic information
- CAS
618080-66-3- Standard SMILES
CCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1- InChIKey
KSLRDPAVGSEWTD-IMVLJIQESA-N- Molecular formula
- C29H30N2O6
- Average molar mass
- 502.6 g/mol
- Monoisotopic mass
- 502.21038668
Names & identifiers
- Preferred name
- 5-(4-Butoxyphenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
- IUPAC
- (4E)-5-(4-butoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
- English name
- SALOR-INT L427810-1EA
- Molecular formula
- C29H30N2O6
- Molecular weight
- 502.56
Names & synonyms
618080-66-3RefChem:5302315-(4-BUTOXYPHENYL)-4-(3,4-DIMETHOXYBENZOYL)-3-HYDROXY-1-(3-PYRIDINYLMETHYL)-1,5-DIHYDRO-2H-PYRROL-2-ONE645-631-8SALOR-INT L427810-1EA5-(4-butoxyphenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one2H-Pyrrol-2-one, 5-(4-butoxyphenyl)-4-(3,4-dimethoxybenzoyl)-1,5-dihydro-3-hydroxy-1-(3-pyridinylmethyl)-
Database identifiers
- CAS
618080-66-3- PubChem CID
- 5895293
- EC Number
- 645-631-8
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 808
Physicochemical properties
- Boiling point
- 723.7 · 723.7±60.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- pka
- 4.5 · 4.50±1.00(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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