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Molecule
(2-Butyl-3-Benzofuranyl)(4-Hydroxy-3,5-Diiodophenyl)Methanone
CAS: 1951-26-4 · C19H16I2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1951-26-4
- Molecular Formula
- C19H16I2O3
- Molecular Mass
- 546.14 g/mol
Identifiers
CAS Registry Number
1951-26-4
SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChI Key
PNFMEGSMKIHDFZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3
Names and Synonyms
- (2-Butyl-3-Benzofuranyl)(4-Hydroxy-3,5-Diiodophenyl)Methanone Systematic Name
- Methanone, (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)- Synonym
- Ketone, 2-butyl-3-benzofuranyl 4-hydroxy-3,5-diiodophenyl Synonym
- (2-Butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)methanone Synonym
- S 1086 Synonym
- L 3373 Synonym
- NSC 85437 Synonym
- (2-Butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone Synonym
- 2-Butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.14 g/mol | CAS Common Chemistry |
| 546.142 g/mol | RDKit | |
| 547.15 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(I)=C(O)C(I)=C1)C=2C=3C=CC=CC3OC2CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNFMEGSMKIHDFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.4-146.9 °C | CAS Common Chemistry |
| Name | (2-Butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 5.921200000000004 | RDKit |
| 5.9212 | RDKit | |
| Molar Refractivity | 111.79930000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 545.918890372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 546.14 g/mol. Edit any field — others recompute live.
