Basic information
- CAS
859139-16-5- Standard SMILES
Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4- InChIKey
WDTWGWTXNBNQSM-UHFFFAOYSA-N- Molecular formula
- C22H23NO6
- Average molar mass
- 397.4 g/mol
- Monoisotopic mass
- 397.15253745
Names & identifiers
- Preferred name
- N-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]glycine
- IUPAC
- 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]acetic acid
- English name
- {[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]amino}acetic acid
- Molecular formula
- C22H23NO6
- Molecular weight
- 397.42
Names & synonyms
859139-16-5N-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]glycineEiM07-29172STL464016AKOS0163790492-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]acetic acidAO-022/43453802{[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]amino}acetic acid2-(3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)propanamido)acetic acidN-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g][1]benzopyran-3-yl)propanoyl]glycineGlycine, N-[1-oxo-3-(6,7,8,9-tetrahydro-4,11-dimethyl-2-oxo-2H-benzofuro[3,2-g]-1-benzopyran-3-yl)propyl]-
Database identifiers
- CAS
859139-16-5- PubChem CID
- 1763070
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 731
Physicochemical properties
- Boiling point
- 708.9 · 708.9±60.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.10(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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