Back to Search
Fendosal
CAS: 53597-27-6 | C25H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53597-27-6
Molecular Formula:
C25H19NO3
Molecular Mass:
381.43 g/mol
Names and Synonyms:
Fendosal
Benzoic acid, 5-(4,5-dihydro-2-phenyl-3H-benz[e]indol-3-yl)-2-hydroxy-
3H-Benz[e]indole, benzoic acid deriv.
5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)-2-hydroxybenzoic acid
3-(3-Carboxy-4-hydroxyphenyl)-4,5-dihydro-2-phenylbenz[e]indole
3-(3-Carboxy-4-hydroxyphenyl)-2-phenyl-4,5-dihydro-3H-benz[e]indole
Fendosal
Alnovin
P 71-0129
HP 129
NSC 351522
5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid
Identifiers:
SMILES:
O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O
InChI:
InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)
Key Properties
Melting Point
223-225 °C (decomp)
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 | 381.43 g/mol | CAS Common Chemistry |
| 381.4310000000001 g/mol | RDKit | |
| 381.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)N2C(=CC=3C=4C=CC=CC4CCC32)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=HAWWPSYXSLJRBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C (decomp) | CAS Common Chemistry |
| Name | Fendosal | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 62.459999999999994 Ų | RDKit |
| LogP | 5.313700000000004 | RDKit |
| Molar Refractivity | 112.6731 | RDKit |
