Hexanoic acid, 6-(6-methoxy-11H-pyrido(4,3-c)(2)benzazepin-11-ylidene)-, (E)-
Basic information
- CAS
127654-04-0- Standard SMILES
COC1=Nc2ccncc2/C(=C/CCCCC(=O)O)c2ccccc21- InChIKey
NNJWBTXUDRAEII-VIZOYTHASA-N- Molecular formula
- C20H20N2O3
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.1473925
Names & identifiers
- Preferred name
- Hexanoic acid, 6-(6-methoxy-11H-pyrido(4,3-c)(2)benzazepin-11-ylidene)-, (E)-
- IUPAC
- (6E)-6-(6-methoxypyrido[4,3-c][2]benzazepin-11-ylidene)hexanoic acid
- English name
- (E)-6-(6-Methoxy-11H-pyrido(4,3-c)(2)benzazepin-11-ylidene)hexanoic ac id
- Molecular formula
- C20H20N2O3
- Molecular weight
- 336.39
Names & synonyms
Hexanoic acid, 6-(6-methoxy-11H-pyrido(4,3-c)(2)benzazepin-11-ylidene)-, (E)-127654-04-0RefChem:1086639(E)-11-(5-Carboxypentylidene)-6-methoxy-11H-pyrido(4,3-c)(2)benzazepin(E)-6-(6-Methoxy-11H-pyrido(4,3-c)(2)benzazepin-11-ylidene)hexanoic acid(6E)-6-(6-methoxypyrido[4,3-c][2]benzazepin-11-ylidene)hexanoic acidSCHEMBL90406966-(6-methoxypyrido[4,3-c][2]benzazepin-11-ylidene)hexanoic acid(E)-6-(6-Methoxy-11H-pyrido(4,3-c)(2)benzazepin-11-ylidene)hexanoic ac idHexanoic acid, 6-(6-methoxy-11H-pyrido[4,3-c][2]benzazepin-11-ylidene)-, (E)- (9CI)
Database identifiers
- CAS
127654-04-0- PubChem CID
- 6449698
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Boiling point
- 542.1 · 542.1±60.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 4.69 · 4.69±0.10(Predicted)
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Compound notes
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