About 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid
4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid (PubChem CID 143732896) has the molecular formula C40H36N2O7
and a molecular weight of 656.74 g/mol. Its IUPAC name is 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid |
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| PubChem CID | 143732896 |
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| Molecular Formula | C40H36N2O7 |
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| Molecular Weight | 656.74 g/mol |
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| Exact Mass | 656.25 |
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| IUPAC Name | 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid |
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| SMILES | COCCOCCn1c2ccccc2c2c(-c3ccc(C(Cn4c5ccccc5c5ccc(C(=O)O)cc54)OC)cc3)cc(C(=O)O)cc21 |
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| InChI | InChI=1S/C40H36N2O7/c1-47-19-20-49-18-17-41-34-10-6-4-8-31(34)38-32(21-28(40(45)46)23-36(38)41)25-11-13-26(14-12-25)37(48-2)24-42-33-9-5-3-7-29(33)30-16-15-27(39(43)44)22-35(30)42/h3-16,21-23,37H,17-20,24H2,1-2H3,(H,43,44)(H,45,46) |
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| InChIKey | PZQYJSGGZWXDJE-UHFFFAOYSA-N |
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| XLogP | 8.02 |
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| TPSA | 112.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 656.74 |
| LogP ≤ 5 | 8.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid?
The IUPAC name of 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid (CID 143732896) is 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid is COCCOCCn1c2ccccc2c2c(-c3ccc(C(Cn4c5ccccc5c5ccc(C(=O)O)cc54)OC)cc3)cc(C(=O)O)cc21.
What is the InChIKey of 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid?
The InChIKey is PZQYJSGGZWXDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O7/c1-47-19-20-49-18-17-41-34-10-6-4-8-31(34)38-32(21-28(40(45)46)23-36(38)41)25-11-13-26(14-12-25)37(48-2)24-42-33-9-5-3-7-29(33)30-16-15-27(39(43)44)22-35(30)42/h3-16,21-23,37H,17-20,24H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid?
4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid has a molecular weight of 656.74 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-carboxycarbazol-9-yl)-1-methoxyethyl]phenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole-2-carboxylic acid is sourced from PubChem (CID 143732896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).