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Molecule
Pranlukast
CAS: 103177-37-3 · C27H23N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103177-37-3
- Molecular Formula
- C27H23N5O4
- Molecular Mass
- 481.51 g/mol
Identifiers
CAS Registry Number
103177-37-3
SMILES
O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChI Key
NBQKINXMPLXUET-UHFFFAOYSA-N
InChI
InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
Names and Synonyms
- Pranlukast Synonym
- Benzamide, N-[4-oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)- Synonym
- Benzamide, N-[4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)- Synonym
- N-[4-Oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide Synonym
- RS 411 Synonym
- ONO 1078 Synonym
- Pranlukast Synonym
- ONO-RS 411 Synonym
- SB 205312 Synonym
- 8-[4-(4-Phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran Synonym
- Onon Synonym
- CCN 00401 Synonym
- Azlaire Synonym
- 4-Oxo-8-[4-(4-phenylbutoxy)benzoylamino]-2-(tetrazol-5-yl)-4H-1-benzopyran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.51 g/mol | CAS Common Chemistry |
| 481.51200000000034 g/mol | RDKit | |
| 481.512 g/mol | RDKit | |
| 482.52 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(OC=2C(=CC=CC12)NC(=O)C3=CC=C(OCCCCC=4C=CC=CC4)C=C3)C5=NN=NN5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=NBQKINXMPLXUET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pranlukast | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 123.00000000000001 Ų | RDKit |
| 123.0 Ų | RDKit | |
| 113.38 Ų | chempirical lib | |
| LogP | 4.627100000000003 | RDKit |
| 4.6271 | RDKit | |
| Molar Refractivity | 134.9258999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1481 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 481.175004216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 481.51 g/mol. Edit any field — others recompute live.
