About 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid
3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid (PubChem CID 175472722) has the molecular formula C38H39NO8S
and a molecular weight of 669.80 g/mol. Its IUPAC name is 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid.
Molecular Properties
| Compound Name | 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid |
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| PubChem CID | 175472722 |
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| Molecular Formula | C38H39NO8S |
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| Molecular Weight | 669.80 g/mol |
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| Exact Mass | 669.24 |
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| IUPAC Name | 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid |
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| SMILES | CCN(CCCCOc1cccc(C(=O)O)c1)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1 |
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| InChI | InChI=1S/C38H39NO8S/c1-3-39(21-4-5-23-45-33-8-6-7-29(26-33)38(41)42)22-24-46-31-13-15-32(16-14-31)47-37-35(19-11-28-25-30(40)12-20-36(28)37)27-9-17-34(18-10-27)48(2,43)44/h6-20,25-26,40H,3-5,21-24H2,1-2H3,(H,41,42) |
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| InChIKey | SYZPBEIATQCTEX-UHFFFAOYSA-N |
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| XLogP | 7.67 |
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| TPSA | 122.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 669.80 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid?
The IUPAC name of 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid (CID 175472722) is 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid.
What is the SMILES notation for 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid?
The canonical SMILES for 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid is CCN(CCCCOc1cccc(C(=O)O)c1)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1.
What is the InChIKey of 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid?
The InChIKey is SYZPBEIATQCTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO8S/c1-3-39(21-4-5-23-45-33-8-6-7-29(26-33)38(41)42)22-24-46-31-13-15-32(16-14-31)47-37-35(19-11-28-25-30(40)12-20-36(28)37)27-9-17-34(18-10-27)48(2,43)44/h6-20,25-26,40H,3-5,21-24H2,1-2H3,(H,41,42).
What are the key properties of 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid?
3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid has a molecular weight of 669.80 g/mol, XLogP of 7.67, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]butoxy]benzoic acid is sourced from PubChem (CID 175472722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).