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Molecule
Fexofenadine
CAS: 83799-24-0 · C32H39NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83799-24-0
- Molecular Formula
- C32H39NO4
- Molecular Mass
- 501.67 g/mol
Identifiers
CAS Registry Number
83799-24-0
SMILES
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI Key
RWTNPBWLLIMQHL-UHFFFAOYSA-N
InChI
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
Names and Synonyms
- Fexofenadine Synonym
- Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl- Synonym
- 4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic acid Synonym
- Terfenadine acid metabolite Synonym
- MDL 16455 Synonym
- Carboxyterfenadine Synonym
- Terfenadine carboxylate Synonym
- Fexofenadine Synonym
- 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-α,α-dimethylphenylacetic acid Synonym
- Telfast 120 Synonym
- Fexet Synonym
- 2-(4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl]phenyl)-2-methylpropanoic acid Synonym
- 2-(4-[1-Hydroxy-4-[4-(hydroxy-diphenyl-methyl)-piperidin-1-yl]-butyl]-phenyl)-2-methyl-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.67 g/mol | CAS Common Chemistry |
| 501.66700000000014 g/mol | RDKit | |
| 501.667 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)C(O)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) | CAS Common Chemistry |
| InChI Key | InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.5 °C | CAS Common Chemistry |
| Name | Fexofenadine | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.0 Ų | RDKit |
| 80.77 Ų | chempirical lib | |
| LogP | 5.510500000000006 | RDKit |
| 5.5105 | RDKit | |
| Molar Refractivity | 146.3443999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4062 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 501.287908728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 501.67 g/mol. Edit any field — others recompute live.
