About dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (PubChem CID 139246084) has the molecular formula C38H27Cl2NO6
and a molecular weight of 664.54 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate.
Molecular Properties
| Compound Name | dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate |
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| PubChem CID | 139246084 |
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| Molecular Formula | C38H27Cl2NO6 |
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| Molecular Weight | 664.54 g/mol |
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| Exact Mass | 663.12 |
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| IUPAC Name | dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate |
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| SMILES | COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)cc2Cl)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21 |
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| InChI | InChI=1S/C38H27Cl2NO6/c1-45-36(42)29-13-8-12-28-32(29)26-10-4-5-11-27(26)33(28)34(37(43)46-2)35(38(44)47-3)41-20-19-22(25-9-6-7-14-31(25)41)15-16-23-17-18-24(39)21-30(23)40/h4-21H,1-3H3/b16-15+,35-34- |
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| InChIKey | ZHJWOMDCTHWNII-REZSPGEISA-N |
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| XLogP | 8.13 |
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| TPSA | 82.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.54 |
| LogP ≤ 5 | 8.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (CID 139246084) is dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(Cl)cc2Cl)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21.
What is the InChIKey of dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
The InChIKey is ZHJWOMDCTHWNII-REZSPGEISA-N. The full InChI is InChI=1S/C38H27Cl2NO6/c1-45-36(42)29-13-8-12-28-32(29)26-10-4-5-11-27(26)33(28)34(37(43)46-2)35(38(44)47-3)41-20-19-22(25-9-6-7-14-31(25)41)15-16-23-17-18-24(39)21-30(23)40/h4-21H,1-3H3/b16-15+,35-34-.
What are the key properties of dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate has a molecular weight of 664.54 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate is sourced from PubChem (CID 139246084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).