About 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde
3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde (PubChem CID 101472716) has the molecular formula C42H38O6
and a molecular weight of 638.76 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde.
Molecular Properties
| Compound Name | 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde |
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| PubChem CID | 101472716 |
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| Molecular Formula | C42H38O6 |
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| Molecular Weight | 638.76 g/mol |
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| Exact Mass | 638.27 |
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| IUPAC Name | 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde |
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| SMILES | CC(C)(C)c1cc(Oc2ccc3ccccc3c2-c2c(Oc3cc(C=O)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(C=O)c1O |
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| InChI | InChI=1S/C42H38O6/c1-41(2,3)33-21-29(19-27(23-43)39(33)45)47-35-17-15-25-11-7-9-13-31(25)37(35)38-32-14-10-8-12-26(32)16-18-36(38)48-30-20-28(24-44)40(46)34(22-30)42(4,5)6/h7-24,45-46H,1-6H3 |
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| InChIKey | UNOYDATUUJNQDR-UHFFFAOYSA-N |
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| XLogP | 10.88 |
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| TPSA | 93.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 638.76 |
| LogP ≤ 5 | 10.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde?
The IUPAC name of 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde (CID 101472716) is 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde?
The canonical SMILES for 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde is CC(C)(C)c1cc(Oc2ccc3ccccc3c2-c2c(Oc3cc(C=O)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(C=O)c1O.
What is the InChIKey of 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde?
The InChIKey is UNOYDATUUJNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O6/c1-41(2,3)33-21-29(19-27(23-43)39(33)45)47-35-17-15-25-11-7-9-13-31(25)37(35)38-32-14-10-8-12-26(32)16-18-36(38)48-30-20-28(24-44)40(46)34(22-30)42(4,5)6/h7-24,45-46H,1-6H3.
What are the key properties of 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde?
3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde has a molecular weight of 638.76 g/mol, XLogP of 10.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde is sourced from PubChem (CID 101472716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).