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Molecule
5-(2R)-2-Oxiranyl-8-(Phenylmethoxy)-2(1H)-Quinolinone
CAS: 173140-90-4 · C18H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173140-90-4
- Molecular Formula
- C18H15NO3
- Molecular Mass
- 293.32 g/mol
Identifiers
CAS Registry Number
173140-90-4
SMILES
Oc1ccc2c([C@@H]3CO3)ccc(OCc3ccccc3)c2n1
InChI Key
IHJYYLJZVBVLEK-INIZCTEOSA-N
InChI
InChI=1S/C18H15NO3/c20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,20)/t16-/m0/s1
Names and Synonyms
- 5-(2R)-2-Oxiranyl-8-(Phenylmethoxy)-2(1H)-Quinolinone Synonym
- 2(1H)-Quinolinone, 5-(2R)-2-oxiranyl-8-(phenylmethoxy)- Synonym
- 2(1H)-Quinolinone, 5-oxiranyl-8-(phenylmethoxy)-, (R)- Synonym
- 2(1H)-Quinolinone, 5-(2R)-oxiranyl-8-(phenylmethoxy)- Synonym
- 5-(2R)-2-Oxiranyl-8-(phenylmethoxy)-2(1H)-quinolinone Synonym
- 8-(Benzyloxy)-5-((2R)-oxiran-2-yl)quinolin-2(1H)-one Synonym
- 8-(Benzyloxy)-5-[(2R)-oxiran-2-yl]quinolin-2(1H)-one Synonym
- (R)-8-Benzyloxy-5-(oxiranyl)carbostyril Synonym
- (R)-8-(Benzyloxy)-5-(oxiran-2-yl)quinolin-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.32 g/mol | CAS Common Chemistry |
| 293.322 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC=2C(=CC=C(OCC=3C=CC=CC3)C2N1)C4OC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15NO3/c20-17-9-7-14-13(16-11-22-16)6-8-15(18(14)19-17)21-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,20)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHJYYLJZVBVLEK-INIZCTEOSA-N | CAS Common Chemistry |
| Name | 5-(2R)-2-Oxiranyl-8-(phenylmethoxy)-2(1H)-quinolinone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 54.879999999999995 Ų | RDKit |
| 54.88 Ų | RDKit | |
| 51.05 Ų | chempirical lib | |
| LogP | 3.590700000000002 | RDKit |
| 3.5907 | RDKit | |
| Molar Refractivity | 82.87480000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 293.10519334 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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140
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20
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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 = 293.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H15NO3.
