About dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate
dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate (PubChem CID 18439039) has the molecular formula C39H30F3NO5
and a molecular weight of 649.66 g/mol. Its IUPAC name is dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate.
Molecular Properties
| Compound Name | dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate |
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| PubChem CID | 18439039 |
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| Molecular Formula | C39H30F3NO5 |
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| Molecular Weight | 649.66 g/mol |
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| Exact Mass | 649.21 |
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| IUPAC Name | dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate |
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| SMILES | COC(=O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)c(C(=O)OC)c1 |
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| InChI | InChI=1S/C39H30F3NO5/c1-46-37(44)30-12-13-31(34(22-30)38(45)47-2)24-48-33-17-14-27-20-29(11-10-28(27)21-33)36-19-18-35(26-6-4-3-5-7-26)43(36)23-25-8-15-32(16-9-25)39(40,41)42/h3-22H,23-24H2,1-2H3 |
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| InChIKey | LMMJVFGLOYNRPI-UHFFFAOYSA-N |
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| XLogP | 9.19 |
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| TPSA | 66.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.66 |
| LogP ≤ 5 | 9.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate (CID 18439039) is dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate is COC(=O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4Cc4ccc(C(F)(F)F)cc4)ccc3c2)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate?
The InChIKey is LMMJVFGLOYNRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F3NO5/c1-46-37(44)30-12-13-31(34(22-30)38(45)47-2)24-48-33-17-14-27-20-29(11-10-28(27)21-33)36-19-18-35(26-6-4-3-5-7-26)43(36)23-25-8-15-32(16-9-25)39(40,41)42/h3-22H,23-24H2,1-2H3.
What are the key properties of dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate?
dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate has a molecular weight of 649.66 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18439039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).