About 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid
3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid (PubChem CID 176640256) has the molecular formula C36H42O16
and a molecular weight of 730.72 g/mol. Its IUPAC name is 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid.
Molecular Properties
| Compound Name | 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid |
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| PubChem CID | 176640256 |
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| Molecular Formula | C36H42O16 |
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| Molecular Weight | 730.72 g/mol |
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| Exact Mass | 730.25 |
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| IUPAC Name | 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid |
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| SMILES | COCCOCCOCCOc1cc(-c2cc(OC=O)cc(C(=O)O)c2)c(OCCOCCOCCOC)cc1-c1cc(OC=O)cc(C(=O)O)c1 |
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| InChI | InChI=1S/C36H42O16/c1-43-3-5-45-7-9-47-11-13-49-33-21-32(26-16-28(36(41)42)20-30(18-26)52-24-38)34(50-14-12-48-10-8-46-6-4-44-2)22-31(33)25-15-27(35(39)40)19-29(17-25)51-23-37/h15-24H,3-14H2,1-2H3,(H,39,40)(H,41,42) |
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| InChIKey | JOTCAXSQSJJWKI-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 201.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 730.72 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?
The IUPAC name of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid (CID 176640256) is 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid.
What is the SMILES notation for 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?
The canonical SMILES for 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid is COCCOCCOCCOc1cc(-c2cc(OC=O)cc(C(=O)O)c2)c(OCCOCCOCCOC)cc1-c1cc(OC=O)cc(C(=O)O)c1.
What is the InChIKey of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?
The InChIKey is JOTCAXSQSJJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O16/c1-43-3-5-45-7-9-47-11-13-49-33-21-32(26-16-28(36(41)42)20-30(18-26)52-24-38)34(50-14-12-48-10-8-46-6-4-44-2)22-31(33)25-15-27(35(39)40)19-29(17-25)51-23-37/h15-24H,3-14H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid?
3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid has a molecular weight of 730.72 g/mol, XLogP of 3.60, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxy-5-formyloxyphenyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-formyloxybenzoic acid is sourced from PubChem (CID 176640256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).