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Molecule
5-Methoxyflavone
CAS: 42079-78-7 · C16H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42079-78-7
- Molecular Formula
- C16H12O3
- Molecular Mass
- 252.27 g/mol
Identifiers
CAS Registry Number
42079-78-7
SMILES
COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChI Key
XRQSPUXANRGDAV-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3
Names and Synonyms
- 5-Methoxyflavone Systematic Name
- 4H-1-Benzopyran-4-one, 5-methoxy-2-phenyl- Synonym
- Flavone, 5-methoxy- Synonym
- 5-Methoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- 5-Methoxyflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.27 g/mol | CAS Common Chemistry |
| 252.269 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC=CC(OC)=C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRQSPUXANRGDAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 5-Methoxyflavone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 3.468600000000002 | RDKit |
| 3.4686 | RDKit | |
| Molar Refractivity | 74.47200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 252.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 252.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O3.
