About 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid
2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid (PubChem CID 176753483) has the molecular formula C42H40N2O6
and a molecular weight of 668.79 g/mol. Its IUPAC name is 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid |
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| PubChem CID | 176753483 |
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| Molecular Formula | C42H40N2O6 |
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| Molecular Weight | 668.79 g/mol |
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| Exact Mass | 668.29 |
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| IUPAC Name | 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid |
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| SMILES | Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(C(=O)O)c6C)cc5)cc4)cc3)CC2)cc1 |
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| InChI | InChI=1S/C42H40N2O6/c1-27-4-9-34(10-5-27)41(46)44-24-22-37(23-25-44)50-36-17-7-30(8-18-36)26-49-35-19-15-32(16-20-35)31-11-13-33(14-12-31)40(45)43-38-21-6-28(2)39(29(38)3)42(47)48/h4-21,37H,22-26H2,1-3H3,(H,43,45)(H,47,48) |
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| InChIKey | NMPVRWRUPMLKNL-UHFFFAOYSA-N |
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| XLogP | 8.49 |
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| TPSA | 105.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.79 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid (CID 176753483) is 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid is Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(C(=O)O)c6C)cc5)cc4)cc3)CC2)cc1.
What is the InChIKey of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
The InChIKey is NMPVRWRUPMLKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O6/c1-27-4-9-34(10-5-27)41(46)44-24-22-37(23-25-44)50-36-17-7-30(8-18-36)26-49-35-19-15-32(16-20-35)31-11-13-33(14-12-31)40(45)43-38-21-6-28(2)39(29(38)3)42(47)48/h4-21,37H,22-26H2,1-3H3,(H,43,45)(H,47,48).
What are the key properties of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid has a molecular weight of 668.79 g/mol, XLogP of 8.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 176753483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).