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2-Butyl-3-(4-Hydroxybenzoyl)Benzofuran
CAS: 52490-15-0 | C19H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52490-15-0
Molecular Formula:
C19H18O3
Molecular Mass:
294.35 g/mol
Names and Synonyms:
2-Butyl-3-(4-Hydroxybenzoyl)Benzofuran
Methanone, (2-butyl-3-benzofuranyl)(4-hydroxyphenyl)-
Ketone, 2-butyl-3-benzofuranyl p-hydroxyphenyl
(2-Butyl-3-benzofuranyl)(4-hydroxyphenyl)methanone
2-Butyl-3-(4-hydroxybenzoyl)benzofuran
L 3372
NSC 85438
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)methanone
(2-Butyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
Identifiers:
SMILES:
CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 294.34999999999997 g/mol | RDKit | |
| 294.125594436 g/mol | RDKit | |
| 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 |
| LogP | 4.712000000000004 | RDKit |
| Molar Refractivity | 86.36530000000005 | RDKit |
