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Molecule
2-Butyl-3-(4-Hydroxybenzoyl)Benzofuran
CAS: 52490-15-0 · C19H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52490-15-0
- Molecular Formula
- C19H18O3
- Molecular Mass
- 294.35 g/mol
Identifiers
CAS Registry Number
52490-15-0
SMILES
CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChI Key
ZHGKQUXXASLVQQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3
Names and Synonyms
- 2-Butyl-3-(4-Hydroxybenzoyl)Benzofuran Systematic Name
- Methanone, (2-butyl-3-benzofuranyl)(4-hydroxyphenyl)- Synonym
- Ketone, 2-butyl-3-benzofuranyl p-hydroxyphenyl Synonym
- (2-Butyl-3-benzofuranyl)(4-hydroxyphenyl)methanone Synonym
- 2-Butyl-3-(4-hydroxybenzoyl)benzofuran Synonym
- L 3372 Synonym
- NSC 85438 Synonym
- (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)methanone Synonym
- (2-Butyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 294.34999999999997 g/mol | RDKit | |
| 295.358 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C=2C=3C=CC=CC3OC2CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHGKQUXXASLVQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-3-(4-hydroxybenzoyl)benzofuran | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.712000000000004 | RDKit |
| 4.712 | RDKit | |
| Molar Refractivity | 86.36530000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 294.125594436 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.
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MW = 294.35 g/mol. Edit any field — others recompute live.
