Basic information
- CAS
618369-62-3- Standard SMILES
COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCc1ccccc1- InChIKey
XWOBBDBSFGDQLE-UHFFFAOYSA-N- Molecular formula
- C33H29N3O6
- Average molar mass
- 563.6 g/mol
- Monoisotopic mass
- 563.20563565
Names & identifiers
- Preferred name
- 4-(1-benzofuran-2-ylcarbonyl)-5-[4-(benzyloxy)-3-methoxyphenyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
- IUPAC
- 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
- English name
- 4-(1-benzofuran-2-ylcarbonyl)-5-[4-(benzyloxy)-3-methoxyphenyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
- Molecular formula
- C33H29N3O6
- Molecular weight
- 563.6
Names & synonyms
4-(1-benzofuran-2-ylcarbonyl)-5-[4-(benzyloxy)-3-methoxyphenyl]-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-1,5-dihydro-2H-pyrrol-2-oneSTK704410AKOS002236758AKOS0160805043-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-oneAF-399/420166092H-Pyrrol-2-one, 4-(2-benzofuranylcarbonyl)-1,5-dihydro-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-[3-methoxy-4-(phenylmethoxy)phenyl]-
Database identifiers
- CAS
618369-62-3- PubChem CID
- 5227136
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 983
Physicochemical properties
- Boiling point
- 805.4 · 805.4±65.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 4.5 · 4.50±1.00(Predicted)
Chemistry & industry
Suppliers2 total
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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