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Molecule
5-Acetyl-8-(Phenylmethoxy)-2(1H)-Quinolinone
CAS: 93609-84-8 · C18H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93609-84-8
- Molecular Formula
- C18H15NO3
- Molecular Mass
- 293.32 g/mol
Identifiers
CAS Registry Number
93609-84-8
SMILES
CC(=O)c1ccc(OCc2ccccc2)c2nc(O)ccc12
InChI Key
MVYPGJMOODJFAZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H15NO3/c1-12(20)14-7-9-16(18-15(14)8-10-17(21)19-18)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,21)
Names and Synonyms
- 5-Acetyl-8-(Phenylmethoxy)-2(1H)-Quinolinone Synonym
- 2(1H)-Quinolinone, 5-acetyl-8-(phenylmethoxy)- Synonym
- 5-Acetyl-8-(phenylmethoxy)-2(1H)-quinolinone Synonym
- 5-Acetyl-8-(benzyloxy)carbostyril Synonym
- 5-Acetyl-8-benzyloxy-2(1H)-quinolinone Synonym
- 5-Acetyl-8-benzyloxy-1H-quinolin-2-one Synonym
- 8-(Benzyloxy)-5-(1-oxoethyl)-1H-quinolin-2-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)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H15NO3/c1-12(20)14-7-9-16(18-15(14)8-10-17(21)19-18)22-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=MVYPGJMOODJFAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 5-Acetyl-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 | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 3.722000000000002 | RDKit |
| 3.722 | RDKit | |
| Molar Refractivity | 84.18630000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | 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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200 ppm
180
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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.
External Resources
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MW = 293.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H15NO3.
