Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline
C139H123F3N4O13S4 — CID 158732508
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(F)(F)F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(=O)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.COC(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C36H35NO3S.C35H31NO4S.C34H28F3NO2S.C34H29NO4S/c1-24(2)30-22-29-10-7-19-37-35(29)34(23-30)28-9-6-8-25(20-28)21-33(26-11-15-31(16-12-26)36(3,4)38)27-13-17-32(18-14-27)41(5,39)40;1-23(2)30-21-29-9-6-18-36-34(29)33(22-30)28-8-5-7-24(19-28)20-32(25-10-12-27(13-11-25)35(37)40-3)26-14-16-31(17-15-26)41(4,38)39;1-22(2)28-20-27-8-5-17-38-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(14-10-24)34(35,36)37)25-11-15-30(16-12-25)41(3,39)40;1-22(2)29-20-28-8-5-17-35-33(28)32(21-29)27-7-4-6-23(18-27)19-31(24-9-11-26(12-10-24)34(36)37)25-13-15-30(16-14-25)40(3,38)39/h6-24,38H,1-5H3;5-23H,1-4H3;4-22H,1-3H3;4-22H,1-3H3,(H,36,37)/b33-21+;32-20+;31-19-;31-19+
InChIKeyILGPYQSDCOQTPH-OBZCKFPISA-N
MW2242.79 g/mol
LogP32.80
Rot. Bonds27
About Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline
Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 158732508) has the molecular formula C139H123F3N4O13S4 and a molecular weight of 2242.79 g/mol. Its IUPAC name is methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline.
Molecular Properties
| Compound Name | Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline |
|---|---|
| PubChem CID | 158732508 |
| Molecular Formula | C139H123F3N4O13S4 |
| Molecular Weight | 2242.79 g/mol |
| Exact Mass | 2240.79 |
| IUPAC Name | methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline |
| SMILES | CC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(F)(F)F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(=O)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.COC(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1 |
| InChI | InChI=1S/C36H35NO3S.C35H31NO4S.C34H28F3NO2S.C34H29NO4S/c1-24(2)30-22-29-10-7-19-37-35(29)34(23-30)28-9-6-8-25(20-28)21-33(26-11-15-31(16-12-26)36(3,4)38)27-13-17-32(18-14-27)41(5,39)40;1-23(2)30-21-29-9-6-18-36-34(29)33(22-30)28-8-5-7-24(19-28)20-32(25-10-12-27(13-11-25)35(37)40-3)26-14-16-31(17-15-26)41(4,38)39;1-22(2)28-20-27-8-5-17-38-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(14-10-24)34(35,36)37)25-11-15-30(16-12-25)41(3,39)40;1-22(2)29-20-28-8-5-17-35-33(28)32(21-29)27-7-4-6-23(18-27)19-31(24-9-11-26(12-10-24)34(36)37)25-13-15-30(16-14-25)40(3,38)39/h6-24,38H,1-5H3;5-23H,1-4H3;4-22H,1-3H3;4-22H,1-3H3,(H,36,37)/b33-21+;32-20+;31-19-;31-19+ |
| InChIKey | ILGPYQSDCOQTPH-OBZCKFPISA-N |
| XLogP | 32.80 |
| TPSA | 271.95 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 163 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2242.79 |
| LogP ≤ 5 | 32.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline (CID 158732508) is methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(F)(F)F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(=O)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.COC(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is ILGPYQSDCOQTPH-OBZCKFPISA-N. The full InChI is InChI=1S/C36H35NO3S.C35H31NO4S.C34H28F3NO2S.C34H29NO4S/c1-24(2)30-22-29-10-7-19-37-35(29)34(23-30)28-9-6-8-25(20-28)21-33(26-11-15-31(16-12-26)36(3,4)38)27-13-17-32(18-14-27)41(5,39)40;1-23(2)30-21-29-9-6-18-36-34(29)33(22-30)28-8-5-7-24(19-28)20-32(25-10-12-27(13-11-25)35(37)40-3)26-14-16-31(17-15-26)41(4,38)39;1-22(2)28-20-27-8-5-17-38-33(27)32(21-28)26-7-4-6-23(18-26)19-31(24-9-13-29(14-10-24)34(35,36)37)25-11-15-30(16-12-25)41(3,39)40;1-22(2)29-20-28-8-5-17-35-33(28)32(21-29)27-7-4-6-23(18-27)19-31(24-9-11-26(12-10-24)34(36)37)25-13-15-30(16-14-25)40(3,38)39/h6-24,38H,1-5H3;5-23H,1-4H3;4-22H,1-3H3;4-22H,1-3H3,(H,36,37)/b33-21+;32-20+;31-19-;31-19+.
What are the key properties of Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline?
Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 2242.79 g/mol, XLogP of 32.80, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 158732508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158732508 — identifiers, structure, computed properties (public domain)
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