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Molecule
2H-1-Benzopyran-2-Methanol, Α,Α′-[Iminobis(Methylene)]Bis[6-Fluoro-3,4-Dihydro-, Hydrochloride (1:1), (Αr,Α′R,2R,2′S)-Rel-
CAS: 152520-56-4 · C22H26ClF2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152520-56-4
- Molecular Formula
- C22H26ClF2NO4
- Molecular Mass
- 441.90 g/mol
Identifiers
CAS Registry Number
152520-56-4
SMILES
Cl.O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
InChI Key
JWEXHQAEWHKGCW-NJEBDULONA-N
InChI
InChI=1/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/s2
Names and Synonyms
- 2H-1-Benzopyran-2-Methanol, Α,Α′-[Iminobis(Methylene)]Bis[6-Fluoro-3,4-Dihydro-, Hydrochloride (1:1), (Αr,Α′R,2R,2′S)-Rel- Synonym
- 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride (1:1), (αR,α′R,2R,2′S)-rel- Synonym
- 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, [2R*[R*[R*(S*)]]]-(±)- Synonym
- 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, (αR,α′R,2R,2′S)-rel- Synonym
- R 067555 Synonym
- 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride, [2R*[R*[R*(S*)]]]- Synonym
- Nebilet Synonym
- Nebivolol hydrochloride Synonym
- Nodon Synonym
- Nebicard Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.90 g/mol | CAS Common Chemistry |
| 441.9020000000002 g/mol | RDKit | |
| 441.902 g/mol | RDKit | |
| 441.899 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C2OC(CCC2=C1)C(O)CNCC(O)C3OC4=CC=C(F)C=C4CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=JWEXHQAEWHKGCW-NJEBDULONA-N | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, hydrochloride (1:1), (αR,α′R,2R,2′S)-rel- | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.95 Ų | RDKit |
| LogP | 2.785400000000001 | RDKit |
| 2.7854 | RDKit | |
| Molar Refractivity | 110.40530000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 441.15184243199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 441.90 g/mol. Edit any field — others recompute live.
