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4,4′-Dimethoxychalcone
CAS: 2373-89-9 | C17H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2373-89-9
Molecular Formula:
C17H16O3
Molecular Mass:
268.31 g/mol
Names and Synonyms:
4,4′-Dimethoxychalcone
2-Propen-1-one, 1,3-bis(4-methoxyphenyl)-
Chalcone, 4,4′-dimethoxy-
1,3-Bis(4-methoxyphenyl)-2-propen-1-one
4,4′-Dimethoxychalcone
p, p′-Dimethoxychalcone
NSC 87339
1,3-Bis(4-methoxyphenyl)propenone
Identifiers:
SMILES:
COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1
InChI:
InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3
Key Properties
Melting Point
101-102 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.31 g/mol | CAS Common Chemistry |
| 268.31199999999995 g/mol | RDKit | |
| 268.10994437200003 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDXVSZWKIHQDES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | 4,4′-Dimethoxychalcone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.5999000000000025 | RDKit |
| Molar Refractivity | 79.35250000000003 | RDKit |
