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Molecule
5-(2-Chloroacetyl)-8-(Phenylmethoxy)-2(1H)-Quinolinone
CAS: 63404-86-4 · C18H14ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63404-86-4
- Molecular Formula
- C18H14ClNO3
- Molecular Mass
- 327.77 g/mol
Identifiers
CAS Registry Number
63404-86-4
SMILES
O=C(CCl)c1ccc(OCc2ccccc2)c2nc(O)ccc12
InChI Key
AUFKEUKWVZCLQD-UHFFFAOYSA-N
InChI
InChI=1S/C18H14ClNO3/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/h1-9H,10-11H2,(H,20,22)
Names and Synonyms
- 5-(2-Chloroacetyl)-8-(Phenylmethoxy)-2(1H)-Quinolinone Systematic Name
- 2(1H)-Quinolinone, 5-(2-chloroacetyl)-8-(phenylmethoxy)- Synonym
- 2(1H)-Quinolinone, 5-(chloroacetyl)-8-(phenylmethoxy)- Synonym
- 5-(2-Chloroacetyl)-8-(phenylmethoxy)-2(1H)-quinolinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.77 g/mol | CAS Common Chemistry |
| 327.76700000000005 g/mol | RDKit | |
| 327.767 g/mol | RDKit | |
| 327.764 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC=2C(=CC=C(OCC=3C=CC=CC3)C2N1)C(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C18H14ClNO3/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/h1-9H,10-11H2,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=AUFKEUKWVZCLQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Chloroacetyl)-8-(phenylmethoxy)-2(1H)-quinolinone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 3.940900000000002 | RDKit |
| 3.9409 | RDKit | |
| Molar Refractivity | 89.23230000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 327.06622098799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 327.77 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H14ClNO3.
