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Molecule
5-[(1R)-2-Bromo-1-Hydroxyethyl]-8-(Phenylmethoxy)-2(1H)-Quinolinone
CAS: 530084-79-8 · C18H16BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 530084-79-8
- Molecular Formula
- C18H16BrNO3
- Molecular Mass
- 374.23 g/mol
Identifiers
CAS Registry Number
530084-79-8
SMILES
Oc1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2n1
InChI Key
GNFMSZCSSUZAGV-HNNXBMFYSA-N
InChI
InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1
Names and Synonyms
- 5-[(1R)-2-Bromo-1-Hydroxyethyl]-8-(Phenylmethoxy)-2(1H)-Quinolinone Synonym
- 2(1H)-Quinolinone, 5-[(1R)-2-bromo-1-hydroxyethyl]-8-(phenylmethoxy)- Synonym
- 5-[(1R)-2-Bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1H)-quinolinone Synonym
- 8-(Benzyloxy)-5-((1R)-2-bromo-1-hydroxyethyl)quinolin-2(1H)-one Synonym
- 8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolin-2-one Synonym
- 5-(2-Bromo-(R)-1-hydroxyethyl)-8-benzyloxy-2(1H)-quinolinone Synonym
- (R)-8-Benzyloxy-5-(2-bromo-1-hydroxyethyl)carbostyril Synonym
- (R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one Synonym
- (R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one Synonym
- 2(1H)-Quinolinone 5-[(1R)-2-bromo-1-hydroxyethyl]-8-(phenylmethoxy)- Synonym
- (R)-8-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.23 g/mol | CAS Common Chemistry |
| 374.2340000000001 g/mol | RDKit | |
| 374.234 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC=2C(=CC=C(OCC=3C=CC=CC3)C2N1)C(O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GNFMSZCSSUZAGV-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | 5-[(1R)-2-Bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1H)-quinolinone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.58 Ų | RDKit |
| 62.05 Ų | chempirical lib | |
| LogP | 3.947700000000003 | RDKit |
| 3.9477 | RDKit | |
| Molar Refractivity | 92.93560000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 373.03135547200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 374.23 g/mol. Edit any field — others recompute live.
