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Molecule
4-[4-[[2-(4-Chlorophenyl)-4,4-Dimethyl-1-Cyclohexen-1-Yl]Methyl]-1-Piperazinyl]-2-(1H-Pyrrolo[2,3-B]Pyridin-5-Yloxy)Benzoic Acid
CAS: 1235865-77-6 · C33H35ClN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1235865-77-6
- Molecular Formula
- C33H35ClN4O3
- Molecular Mass
- 571.12 g/mol
Identifiers
CAS Registry Number
1235865-77-6
SMILES
CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChI Key
DMRMYQUGHOAQFW-UHFFFAOYSA-N
InChI
InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)
Names and Synonyms
- 4-[4-[[2-(4-Chlorophenyl)-4,4-Dimethyl-1-Cyclohexen-1-Yl]Methyl]-1-Piperazinyl]-2-(1H-Pyrrolo[2,3-B]Pyridin-5-Yloxy)Benzoic Acid Systematic Name
- Benzoic acid, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)- Synonym
- 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid Synonym
- 2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.12 g/mol | CAS Common Chemistry |
| 571.1210000000002 g/mol | RDKit | |
| 571.121 g/mol | RDKit | |
| 572.126 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1OC=2C=NC=3NC=CC3C2)N4CCN(CC5=C(C=6C=CC(Cl)=CC6)CC(C)(C)CC5)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40) | CAS Common Chemistry |
| InChI Key | InChIKey=DMRMYQUGHOAQFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.69000000000001 Ų | RDKit |
| 81.69 Ų | RDKit | |
| 76.91 Ų | chempirical lib | |
| LogP | 7.444300000000007 | RDKit |
| 7.4443 | RDKit | |
| Molar Refractivity | 163.3419999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 570.2397686600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 571.12 g/mol. Edit any field — others recompute live.
