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Molecule
Fendosal
CAS: 53597-27-6 · C25H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53597-27-6
- Molecular Formula
- C25H19NO3
- Molecular Mass
- 381.43 g/mol
Identifiers
CAS Registry Number
53597-27-6
SMILES
O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O
InChI Key
HAWWPSYXSLJRBO-UHFFFAOYSA-N
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)
Names and Synonyms
- Fendosal Synonym
- Benzoic acid, 5-(4,5-dihydro-2-phenyl-3H-benz[e]indol-3-yl)-2-hydroxy- Synonym
- 3H-Benz[e]indole, benzoic acid deriv. Synonym
- 5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)-2-hydroxybenzoic acid Synonym
- 3-(3-Carboxy-4-hydroxyphenyl)-4,5-dihydro-2-phenylbenz[e]indole Synonym
- 3-(3-Carboxy-4-hydroxyphenyl)-2-phenyl-4,5-dihydro-3H-benz[e]indole Synonym
- Fendosal Synonym
- Alnovin Synonym
- P 71-0129 Synonym
- HP 129 Synonym
- NSC 351522 Synonym
- 5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.43 g/mol | CAS Common Chemistry |
| 381.4310000000001 g/mol | RDKit | |
| 381.431 g/mol | RDKit | |
| 382.439 g/mol | chempirical lib | |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 62.459999999999994 Ų | RDKit |
| 62.46 Ų | RDKit | |
| LogP | 5.313700000000004 | RDKit |
| 5.3137 | RDKit | |
| Molar Refractivity | 112.6731 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.08 | RDKit |
| Exact Mass | 381.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 381.43 g/mol. Edit any field — others recompute live.
