About ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate
ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate (PubChem CID 23134358) has the molecular formula C27H32N2O7S
and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate.
Molecular Properties
| Compound Name | ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate |
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| PubChem CID | 23134358 |
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| Molecular Formula | C27H32N2O7S |
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| Molecular Weight | 528.63 g/mol |
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| Exact Mass | 528.19 |
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| IUPAC Name | ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate |
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| SMILES | CCOC(=O)c1ccc(-c2ccc(OCCNCC(O)c3ccc(O)c(S(C)(=O)=O)c3N)cc2)c(C)c1 |
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| InChI | InChI=1S/C27H32N2O7S/c1-4-35-27(32)19-7-10-21(17(2)15-19)18-5-8-20(9-6-18)36-14-13-29-16-24(31)22-11-12-23(30)26(25(22)28)37(3,33)34/h5-12,15,24,29-31H,4,13-14,16,28H2,1-3H3 |
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| InChIKey | FTVBXZNSVUDWFV-UHFFFAOYSA-N |
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| XLogP | 3.23 |
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| TPSA | 148.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.63 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
The IUPAC name of ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate (CID 23134358) is ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate is CCOC(=O)c1ccc(-c2ccc(OCCNCC(O)c3ccc(O)c(S(C)(=O)=O)c3N)cc2)c(C)c1.
What is the InChIKey of ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
The InChIKey is FTVBXZNSVUDWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-4-35-27(32)19-7-10-21(17(2)15-19)18-5-8-20(9-6-18)36-14-13-29-16-24(31)22-11-12-23(30)26(25(22)28)37(3,33)34/h5-12,15,24,29-31H,4,13-14,16,28H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate has a molecular weight of 528.63 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate is sourced from PubChem (CID 23134358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).