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Pranlukast
CAS: 103177-37-3 | C27H23N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103177-37-3
Molecular Formula:
C27H23N5O4
Molecular Mass:
481.51 g/mol
Names and Synonyms:
Pranlukast
Benzamide, N-[4-oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)-
Benzamide, N-[4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)-
N-[4-Oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide
RS 411
ONO 1078
Pranlukast
ONO-RS 411
SB 205312
8-[4-(4-Phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran
Onon
CCN 00401
Azlaire
4-Oxo-8-[4-(4-phenylbutoxy)benzoylamino]-2-(tetrazol-5-yl)-4H-1-benzopyran
Identifiers:
SMILES:
O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1
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)
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 | 481.51 g/mol | CAS Common Chemistry |
| 481.51200000000034 g/mol | RDKit | |
| 481.175004216 g/mol | RDKit | |
| 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 |
| LogP | 4.627100000000003 | RDKit |
| Molar Refractivity | 134.9258999999999 | RDKit |
