About 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate
6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate (PubChem CID 23653552) has the molecular formula C42H38O7
and a molecular weight of 654.76 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate.
Molecular Properties
| Compound Name | 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate |
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| PubChem CID | 23653552 |
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| Molecular Formula | C42H38O7 |
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| Molecular Weight | 654.76 g/mol |
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| Exact Mass | 654.26 |
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| IUPAC Name | 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate |
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| SMILES | COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.O=C(OOC(=O)c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C28H28O3.C14H10O4/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);1-10H |
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| InChIKey | UXWMHYHGBDEQJF-UHFFFAOYSA-N |
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| XLogP | 9.30 |
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| TPSA | 99.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.76 |
| LogP ≤ 5 | 9.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate?
The IUPAC name of 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate (CID 23653552) is 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate?
The canonical SMILES for 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate is COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate?
The InChIKey is UXWMHYHGBDEQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3.C14H10O4/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);1-10H.
What are the key properties of 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate?
6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate has a molecular weight of 654.76 g/mol, XLogP of 9.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid;benzoyl benzenecarboperoxoate is sourced from PubChem (CID 23653552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).