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Molecule
4,4′-Dimethoxychalcone
CAS: 2373-89-9 · C17H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2373-89-9
- Molecular Formula
- C17H16O3
- Molecular Mass
- 268.31 g/mol
Identifiers
CAS Registry Number
2373-89-9
SMILES
COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1
InChI Key
HDXVSZWKIHQDES-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Dimethoxychalcone Systematic Name
- 2-Propen-1-one, 1,3-bis(4-methoxyphenyl)- Synonym
- Chalcone, 4,4′-dimethoxy- Synonym
- 1,3-Bis(4-methoxyphenyl)-2-propen-1-one Synonym
- 4,4′-Dimethoxychalcone Synonym
- p, p′-Dimethoxychalcone Synonym
- NSC 87339 Synonym
- 1,3-Bis(4-methoxyphenyl)propenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.31 g/mol | CAS Common Chemistry |
| 268.31199999999995 g/mol | RDKit | |
| 268.312 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 |
| 3.5999 | RDKit | |
| Molar Refractivity | 79.35250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 268.10994437200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 268.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16O3.
