About carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride (PubChem CID 176532705) has the molecular formula C28H35F7N2O9
and a molecular weight of 676.58 g/mol. Its IUPAC name is carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride.
Molecular Properties
| Compound Name | carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride |
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| PubChem CID | 176532705 |
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| Molecular Formula | C28H35F7N2O9 |
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| Molecular Weight | 676.58 g/mol |
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| Exact Mass | 676.22 |
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| IUPAC Name | carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride |
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| SMILES | C.COC(=O)/C=C(\C)Nc1ccc(C)c(OC)c1.COC(=O)c1cc(=O)c2cc(C)c(OC)cc2[nH]1.F.FF.FF.FF.O=C=O |
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| InChI | InChI=1S/C13H13NO4.C13H17NO3.CO2.CH4.3F2.FH/c1-7-4-8-9(6-12(7)17-2)14-10(5-11(8)15)13(16)18-3;1-9-5-6-11(8-12(9)16-3)14-10(2)7-13(15)17-4;2-1-3;;3*1-2;/h4-6H,1-3H3,(H,14,15);5-8,14H,1-4H3;;1H4;;;;1H/b;10-7+;;;;;; |
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| InChIKey | KLJQZVFBSFMLGQ-KNPIEFBASA-N |
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| XLogP | 6.85 |
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| TPSA | 150.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.58 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride with MolForge
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
The IUPAC name of carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride (CID 176532705) is carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride.
What is the SMILES notation for carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
The canonical SMILES for carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride is C.COC(=O)/C=C(\C)Nc1ccc(C)c(OC)c1.COC(=O)c1cc(=O)c2cc(C)c(OC)cc2[nH]1.F.FF.FF.FF.O=C=O.
What is the InChIKey of carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
The InChIKey is KLJQZVFBSFMLGQ-KNPIEFBASA-N. The full InChI is InChI=1S/C13H13NO4.C13H17NO3.CO2.CH4.3F2.FH/c1-7-4-8-9(6-12(7)17-2)14-10(5-11(8)15)13(16)18-3;1-9-5-6-11(8-12(9)16-3)14-10(2)7-13(15)17-4;2-1-3;;3*1-2;/h4-6H,1-3H3,(H,14,15);5-8,14H,1-4H3;;1H4;;;;1H/b;10-7+;;;;;;.
What are the key properties of carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride has a molecular weight of 676.58 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methane;methyl (E)-3-(3-methoxy-4-methylanilino)but-2-enoate;methyl 7-methoxy-6-methyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride is sourced from PubChem (CID 176532705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).