About bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate
bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate (PubChem CID 70377396) has the molecular formula C48H46F4N2O4
and a molecular weight of 790.90 g/mol. Its IUPAC name is bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate |
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| PubChem CID | 70377396 |
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| Molecular Formula | C48H46F4N2O4 |
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| Molecular Weight | 790.90 g/mol |
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| Exact Mass | 790.34 |
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| IUPAC Name | bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate |
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| SMILES | Cc1cc(CCC(OC(=O)/C=C\C(=O)OC(CCc2cc(C)c3ccccc3c2)(c2ccc(F)c(F)c2)N(C)C)(c2ccc(F)c(F)c2)N(C)C)cc2ccccc12 |
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| InChI | InChI=1S/C48H46F4N2O4/c1-31-25-33(27-35-11-7-9-13-39(31)35)21-23-47(53(3)4,37-15-17-41(49)43(51)29-37)57-45(55)19-20-46(56)58-48(54(5)6,38-16-18-42(50)44(52)30-38)24-22-34-26-32(2)40-14-10-8-12-36(40)28-34/h7-20,25-30H,21-24H2,1-6H3/b20-19- |
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| InChIKey | JSUBPQDSLGMCAT-VXPUYCOJSA-N |
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| XLogP | 10.20 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 790.90 |
| LogP ≤ 5 | 10.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate (CID 70377396) is bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate is Cc1cc(CCC(OC(=O)/C=C\C(=O)OC(CCc2cc(C)c3ccccc3c2)(c2ccc(F)c(F)c2)N(C)C)(c2ccc(F)c(F)c2)N(C)C)cc2ccccc12.
What is the InChIKey of bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate?
The InChIKey is JSUBPQDSLGMCAT-VXPUYCOJSA-N. The full InChI is InChI=1S/C48H46F4N2O4/c1-31-25-33(27-35-11-7-9-13-39(31)35)21-23-47(53(3)4,37-15-17-41(49)43(51)29-37)57-45(55)19-20-46(56)58-48(54(5)6,38-16-18-42(50)44(52)30-38)24-22-34-26-32(2)40-14-10-8-12-36(40)28-34/h7-20,25-30H,21-24H2,1-6H3/b20-19-.
What are the key properties of bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate?
bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate has a molecular weight of 790.90 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(3,4-difluorophenyl)-1-(dimethylamino)-3-(4-methylnaphthalen-2-yl)propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70377396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).