Basic information
- Standard SMILES
CC#Cc1cc(C)c(C2C(=O)CC(Cc3ccccn3)C2=O)c(C)c1- InChIKey
DVBXEKGVVKDJCC-UHFFFAOYSA-N- Molecular formula
- C22H21NO2
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.15722891
Names & identifiers
- Preferred name
- 2-(2,6-Dimethyl-4-prop-1-ynyl-phenyl)-4-(2-pyridylmethyl)cyclopentane-1,3-dione
- IUPAC
- 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
Names & synonyms
SCHEMBL14992844DVBXEKGVVKDJCC-UHFFFAOYSA-N2-(2,6-dimethyl-4-prop-1-ynyl-phenyl)-4-(2-pyridylmethyl)cyclopentane-1,3-dionerac-2-(2,6-Dimethyl-4-prop-1-ynylphenyl)-4-pyridin-2-ylmethylcyclopentane-1,3-dione
Database identifiers
- PubChem CID
- 89600897
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 47 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 571
Related reactions
2 records
Compound notes
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