About dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate
dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate (PubChem CID 10077050) has the molecular formula C36H34N4O4
and a molecular weight of 586.69 g/mol. Its IUPAC name is dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate.
Molecular Properties
| Compound Name | dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate |
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| PubChem CID | 10077050 |
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| Molecular Formula | C36H34N4O4 |
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| Molecular Weight | 586.69 g/mol |
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| Exact Mass | 586.26 |
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| IUPAC Name | dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate |
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| SMILES | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)OC)cc2C(=O)OC)cc1 |
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| InChI | InChI=1S/C36H34N4O4/c1-6-9-32-38-33-22(2)18-26(34-37-29-10-7-8-11-30(29)39(34)3)20-31(33)40(32)21-23-12-14-24(15-13-23)27-17-16-25(35(41)43-4)19-28(27)36(42)44-5/h7-8,10-20H,6,9,21H2,1-5H3 |
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| InChIKey | RTPQEXFSFBAYHB-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.69 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate (CID 10077050) is dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)OC)cc2C(=O)OC)cc1.
What is the InChIKey of dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate?
The InChIKey is RTPQEXFSFBAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-6-9-32-38-33-22(2)18-26(34-37-29-10-7-8-11-30(29)39(34)3)20-31(33)40(32)21-23-12-14-24(15-13-23)27-17-16-25(35(41)43-4)19-28(27)36(42)44-5/h7-8,10-20H,6,9,21H2,1-5H3.
What are the key properties of dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate?
dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 586.69 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10077050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).