Basic information
- Standard SMILES
CC(=Cc1ccc(C(C2=C(C)C(=O)C(C)=C(C)C2=O)c2cccnc2)cc1)C(=O)O- InChIKey
HXSLKQAQCDSZOE-UHFFFAOYSA-N- Molecular formula
- C25H23NO4
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.16270821
Names & identifiers
- Preferred name
- 4-[3,5,6-Trimethyl-1,4-benzoquinon-2-yl(3-pyridyl)methyl]-alpha-methylcinnamic acid
- IUPAC
- 2-methyl-3-[4-[pyridin-3-yl-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]prop-2-enoic acid
Names & synonyms
SCHEMBL9549716HXSLKQAQCDSZOE-UHFFFAOYSA-N4-[3,5,6-trimethyl-1,4-benzoquinon-2-yl(3-pyridyl)methyl]-alpha-methylcinnamic acid4-[3,5,6-trimethyl-1,4-benzoquinon-2-yl-(3-pyridyl)methyl]-alpha-methylcinnamic acid4-[3,5,6-trimethyl-1,4-benzoquinone-2-yl-(3-pyridyl)methyl]-alpha-methylcinnamic acid
Database identifiers
- PubChem CID
- 57112896
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 84.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 824
Related reactions
10 records
Compound notes
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