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Molecule
Cloperastine Fendizoate
CAS: 85187-37-7 · C40H38ClNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85187-37-7
- Molecular Formula
- C40H38ClNO5
- Molecular Mass
- 648.20 g/mol
Identifiers
CAS Registry Number
85187-37-7
SMILES
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1.O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1
InChI Key
PXZFKAKWSHBDCP-UHFFFAOYSA-N
InChI
InChI=1S/C20H24ClNO.C20H14O4/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1,3-4,7-12,20H,2,5-6,13-16H2;1-12,21H,(H,23,24)
Names and Synonyms
- Cloperastine Fendizoate Common Name
- Benzoic acid, 2-[(6-hydroxy[1,1′-biphenyl]-3-yl)carbonyl]-, compd. with 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]piperidine (1:1) Synonym
- Piperidine, 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-, 2-[(6-hydroxy[1,1′-biphenyl]-3-yl)carbonyl]benzoate Synonym
- Cloperastine fendizoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 648.20 g/mol | CAS Common Chemistry |
| 648.1990000000002 g/mol | RDKit | |
| 648.199 g/mol | RDKit | |
| 648.196 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C=2C=CC(O)=C(C2)C=3C=CC=CC3.ClC1=CC=C(C=C1)C(OCCN2CCCCC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24ClNO.C20H14O4/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1,3-4,7-12,20H,2,5-6,13-16H2;1-12,21H,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=PXZFKAKWSHBDCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cloperastine fendizoate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | 8.9203 | RDKit |
| Molar Refractivity | 186.35659999999956 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 647.243850996 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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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.
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MW = 648.20 g/mol. Edit any field — others recompute live.
