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Flavoxate
CAS: 15301-69-6 | C24H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15301-69-6
Molecular Formula:
C24H25NO4
Molecular Mass:
391.47 g/mol
Names and Synonyms:
Flavoxate
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-piperidinoethyl ester
Flavoxate
Piperidinoethyl 3-methyl-2-phenyl-4-oxo-4H-1-benzopyran-8-carboxylate
β-Piperidinoethyl-3-methylflavone-8-carboxylate
2-Piperidinoethyl 3-methylflavone-8-carboxylate
Identifiers:
SMILES:
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChI:
InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
Key Properties
Melting Point
87-88 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
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 | 391.47 g/mol | CAS Common Chemistry |
| 391.46700000000016 g/mol | RDKit | |
| 391.17835828 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN1CCCCC1)C2=CC=CC=3C(=O)C(=C(OC23)C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Flavoxate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.75 Ų | RDKit |
| LogP | 4.411120000000004 | RDKit |
| Molar Refractivity | 113.23050000000005 | RDKit |
