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Molecule
4-Methoxychalcone
CAS: 959-33-1 · C16H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 959-33-1
- Molecular Formula
- C16H14O2
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
959-33-1
SMILES
COc1ccc(C=CC(=O)c2ccccc2)cc1
InChI Key
XUFXKBJMCRJATM-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3
Names and Synonyms
- 4-Methoxychalcone Systematic Name
- 2-Propen-1-one, 3-(4-methoxyphenyl)-1-phenyl- Synonym
- Chalcone, 4-methoxy- Synonym
- 3-(4-Methoxyphenyl)-1-phenyl-2-propen-1-one Synonym
- 4′-Methoxybenzylideneacetophenone Synonym
- 4-Methoxychalcone Synonym
- Phenyl p-methoxystyryl ketone Synonym
- (4-Methoxybenzylidene)acetophenone Synonym
- p-Methoxystyryl phenyl ketone Synonym
- 3-(p-Methoxyphenyl)-1-phenyl-2-propen-1-one Synonym
- 4-Methoxystyryl phenyl ketone Synonym
- (p-Methoxybenzylidene)acetophenone Synonym
- 1-Phenyl-3-(4-methoxyphenyl)-2-propen-1-one Synonym
- NSC 11866 Synonym
- NSC 636917 Synonym
- 1-Phenyl-3-(4-methoxyphenyl)-2-propenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.286 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUFXKBJMCRJATM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 4-Methoxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.591300000000002 | RDKit |
| 3.5913 | RDKit | |
| Molar Refractivity | 72.80050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 238.099379688 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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200 ppm
180
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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 = 238.29 g/mol. Edit any field — others recompute live.
Related
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