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Molecule
Ly294002
CAS: 154447-36-6 · C19H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154447-36-6
- Molecular Formula
- C19H17NO3
- Molecular Mass
- 307.35 g/mol
Identifiers
CAS Registry Number
154447-36-6
SMILES
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChI Key
CZQHHVNHHHRRDU-UHFFFAOYSA-N
InChI
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
Names and Synonyms
- Ly294002 Synonym
- 4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-phenyl- Synonym
- 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one Synonym
- LY 294002 Synonym
- 8-Phenyl-2-(morpholin-4-yl)-chromen-4-one Synonym
- NSC 697286 Synonym
- SF 1101 Synonym
- 2-Morpholin-4-yl-8-phenylchromen-4-one Synonym
- 2-Morpholino-8-phenyl-4H-chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.35 g/mol | CAS Common Chemistry |
| 307.34900000000005 g/mol | RDKit | |
| 307.349 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/LY294002 | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C1=CC=CC2C=3C=CC=CC3)N4CCOCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CZQHHVNHHHRRDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.68000000000001 Ų | RDKit |
| 42.68 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | 3.2966000000000024 | RDKit |
| 3.2966 | RDKit | |
| Molar Refractivity | 90.95200000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 307.120843404 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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120
100
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40
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.
External Resources
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MW = 307.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H17NO3.
