About [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate
[6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate (PubChem CID 134172169) has the molecular formula C38H30O5S2
and a molecular weight of 630.79 g/mol. Its IUPAC name is [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate.
Molecular Properties
| Compound Name | [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate |
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| PubChem CID | 134172169 |
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| Molecular Formula | C38H30O5S2 |
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| Molecular Weight | 630.79 g/mol |
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| Exact Mass | 630.15 |
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| IUPAC Name | [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate |
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| SMILES | CCSc1ccc(C(=O)Oc2ccc3c(-c4c(O)ccc5cc(CC(=O)c6ccc(SC)cc6)ccc45)c(O)ccc3c2)cc1 |
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| InChI | InChI=1S/C38H30O5S2/c1-3-45-30-14-7-25(8-15-30)38(42)43-28-11-17-32-27(22-28)10-19-34(40)37(32)36-31-16-4-23(20-26(31)9-18-33(36)39)21-35(41)24-5-12-29(44-2)13-6-24/h4-20,22,39-40H,3,21H2,1-2H3 |
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| InChIKey | GZZSJSWMTKKFEL-UHFFFAOYSA-N |
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| XLogP | 9.55 |
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| TPSA | 83.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 630.79 |
| LogP ≤ 5 | 9.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate?
The IUPAC name of [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate (CID 134172169) is [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate.
What is the SMILES notation for [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate?
The canonical SMILES for [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate is CCSc1ccc(C(=O)Oc2ccc3c(-c4c(O)ccc5cc(CC(=O)c6ccc(SC)cc6)ccc45)c(O)ccc3c2)cc1.
What is the InChIKey of [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate?
The InChIKey is GZZSJSWMTKKFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O5S2/c1-3-45-30-14-7-25(8-15-30)38(42)43-28-11-17-32-27(22-28)10-19-34(40)37(32)36-31-16-4-23(20-26(31)9-18-33(36)39)21-35(41)24-5-12-29(44-2)13-6-24/h4-20,22,39-40H,3,21H2,1-2H3.
What are the key properties of [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate?
[6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate has a molecular weight of 630.79 g/mol, XLogP of 9.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-5-[2-hydroxy-6-[2-(4-methylsulfanylphenyl)-2-oxoethyl]naphthalen-1-yl]naphthalen-2-yl] 4-ethylsulfanylbenzoate is sourced from PubChem (CID 134172169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).