About 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid
4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 59984617) has the molecular formula C34H30N4O4
and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid.
Molecular Properties
| Compound Name | 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid |
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| PubChem CID | 59984617 |
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| Molecular Formula | C34H30N4O4 |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.23 |
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| IUPAC Name | 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid |
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| SMILES | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1 |
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| InChI | InChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42) |
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| InChIKey | FXAQPYPJFQRSMT-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 110.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.64 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid (CID 59984617) is 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FXAQPYPJFQRSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59984617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).