Hexanoic acid, 6-(5,6-dihydro-9-methoxy-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, monohydrate
Basic information
- CAS
127653-89-8- Standard SMILES
COc1ccc2c(c1)/C(=C/CCCCC(=O)O)c1cnccc1C(=O)N2C- InChIKey
COJCAJQWRXYOJZ-UUASQNMZSA-N- Molecular formula
- C21H22N2O4
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.15795719
Names & identifiers
- Preferred name
- Hexanoic acid, 6-(5,6-dihydro-9-methoxy-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, monohydrate
- IUPAC
- (6Z)-6-(9-methoxy-6-methyl-5-oxopyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
Names & synonyms
127653-89-8Hexanoic acid, 6-(5,6-dihydro-9-methoxy-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, monohydrateRefChem:108663711-(5-Carboxypentylidene)-9-methoxy-6-methyl-5,11-dihydropyrido(4,3-c)(1)benzazepin-5(6H)-one
Database identifiers
- CAS
127653-89-8- PubChem CID
- 6449688
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 577
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…