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Molecule
4′-Methoxychalcone
CAS: 959-23-9 · C16H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 959-23-9
- Molecular Formula
- C16H14O2
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
959-23-9
SMILES
COc1ccc(C(=O)C=Cc2ccccc2)cc1
InChI Key
KJHHAPASNNVTSN-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3
Names and Synonyms
- 4′-Methoxychalcone Systematic Name
- 2-Propen-1-one, 1-(4-methoxyphenyl)-3-phenyl- Synonym
- Chalcone, 4′-methoxy- Synonym
- 1-(4-Methoxyphenyl)-3-phenyl-2-propen-1-one Synonym
- 4′-Methoxychalcone Synonym
- 1-(p-Methoxyphenyl)-3-phenyl-2-propen-1-one Synonym
- 4-Methoxyphenyl styryl ketone Synonym
- NSC 37157 Synonym
- 1-(4-Methoxyphenyl)-3-phenylpropenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 4′-Methoxychalcone | CAS Common Chemistry |
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.28600000000003 g/mol | RDKit | |
| 238.286 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJHHAPASNNVTSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C @ Solvent: Ethanol | 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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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
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 = 238.29 g/mol. Edit any field — others recompute live.
Related
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