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Molecule
2-(N-Butyl)-3-(4-Hydroxybenzoyl)-5-Nitrobenzofuran
CAS: 141645-16-1 · C19H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141645-16-1
- Molecular Formula
- C19H17NO5
- Molecular Mass
- 339.35 g/mol
Identifiers
CAS Registry Number
141645-16-1
SMILES
CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1
InChI Key
ZJZKLBXEGZKOBW-UHFFFAOYSA-N
InChI
InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
Names and Synonyms
- 2-(N-Butyl)-3-(4-Hydroxybenzoyl)-5-Nitrobenzofuran Synonym
- Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)- Synonym
- (2-Butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)methanone Synonym
- 2-(n-Butyl)-3-(4-hydroxybenzoyl)-5-nitrobenzofuran Synonym
- 2-Butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran Synonym
- (2-Butyl-5-nitrobenzo[b]furan-3-yl)(4-hydroxyphenyl)methanone Synonym
- (2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone Synonym
- (2-Butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.35 g/mol | CAS Common Chemistry |
| 339.34700000000004 g/mol | RDKit | |
| 339.347 g/mol | RDKit | |
| 340.355 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C=2C=3C=C(C=CC3OC2CCCC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJZKLBXEGZKOBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(n-Butyl)-3-(4-hydroxybenzoyl)-5-nitrobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.58 Ų | RDKit |
| 84.83 Ų | chempirical lib | |
| LogP | 4.620200000000004 | RDKit |
| 4.6202 | RDKit | |
| Molar Refractivity | 93.01970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 339.110672644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 339.35 g/mol. Edit any field — others recompute live.
