Basic information
- Standard SMILES
COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3ccc(-n4cncn4)cc3)C(=O)O2)cc1Cl- InChIKey
CEQRPKWHFPBIMP-UHFFFAOYSA-N- Molecular formula
- C28H30ClN3O4
- Average molar mass
- 508 g/mol
Names & identifiers
- Preferred name
- 6-[2-(3-Chloro-4-methoxy-phenyl)-ethyl]-6-cyclopentyl-4-hydroxy-3-(4-[1,2,4]triazol-1-yl-benzyl)-5,6-dihydro-pyran-2-one
- IUPAC
- 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3H-pyran-6-one
Names & synonyms
SCHEMBL3988698CEQRPKWHFPBIMP-UHFFFAOYSA-N6-[2-(3-Chloro-4-methoxy-phenyl)-ethyl]-6-cyclopentyl-4-hydroxy-3-(4-[1,2,4]triazol-1-yl-benzyl)-5,6-dihydro-pyran-2-one
Database identifiers
- PubChem CID
- 58762271
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 86.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 796
Related reactions
3 records
Compound notes
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