Basic information
- CAS
312621-87-7- Standard SMILES
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2cccc(C(=O)O)c2)o1- InChIKey
NWNZNPKRSXQYGO-UHFFFAOYSA-N- Molecular formula
- C28H26N2O5
- Average molar mass
- 470.5 g/mol
- Monoisotopic mass
- 470.18417193
Names & identifiers
- Preferred name
- 3-[5-(5-Acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)furan-2-yl]benzoic acid
- IUPAC
- 3-[5-(5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)furan-2-yl]benzoic acid
- English name
- 3-[5-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)-2-furyl]benzoic acid
- Molecular formula
- C28H26N2O5
- Molecular weight
- 470.52
Names & synonyms
3-[5-(5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)-2-furyl]benzoic acid3-(5-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)furan-2-yl)benzoic acid3-[5-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)furan-2-yl]benzoic acidOprea1_144378Oprea1_654478SCHEMBL30592209CCG-24444STK040032AKOS000621542AKOS0220052673-[5-(5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)furan-2-yl]benzoic acidAK-968/13146352
Show more names
Benzoic acid, 3-[5-(10-acetyl-2,3,4,5,10,11-hexahydro-3,3-dimethyl-1-oxo-1H-dibenzo[b,e][1,4]diazepin-11-yl)-2-furanyl]-
3-[5-(10-acetyl-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)-2-furyl]benzoic acid312621-87-7
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 99.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 911
Physicochemical properties
- Boiling point
- 739.6 · 739.6±60.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 4.07 · 4.07±0.10(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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