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Methyl 4-Hydroxy-1-Methyl-7-Phenoxy-3-Isoquinolinecarboxylate
CAS: 1421312-34-6 | C18H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1421312-34-6
Molecular Formula:
C18H15NO4
Molecular Mass:
309.32 g/mol
Names and Synonyms:
Methyl 4-Hydroxy-1-Methyl-7-Phenoxy-3-Isoquinolinecarboxylate
3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl ester
Methyl 4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylate
Identifiers:
SMILES:
COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O
InChI:
InChI=1S/C18H15NO4/c1-11-15-10-13(23-12-6-4-3-5-7-12)8-9-14(15)17(20)16(19-11)18(21)22-2/h3-10,20H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 309.32 g/mol | CAS Common Chemistry |
| 309.3210000000001 g/mol | RDKit | |
| 309.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(C=2C=C(OC=3C=CC=CC3)C=CC2C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H15NO4/c1-11-15-10-13(23-12-6-4-3-5-7-12)8-9-14(15)17(20)16(19-11)18(21)22-2/h3-10,20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJGPMRFWBJZJOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.65 Ų | RDKit |
| LogP | 3.8277200000000025 | RDKit |
| Molar Refractivity | 86.00030000000004 | RDKit |
