About 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid
6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid (PubChem CID 71665805) has the molecular formula C40H39NO9
and a molecular weight of 677.75 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid |
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| PubChem CID | 71665805 |
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| Molecular Formula | C40H39NO9 |
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| Molecular Weight | 677.75 g/mol |
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| Exact Mass | 677.26 |
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| IUPAC Name | 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid |
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| SMILES | CC(OC(=O)OCCCc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2)c1cc2c(cc1[N+](=O)[O-])OCO2 |
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| InChI | InChI=1S/C40H39NO9/c1-23(33-17-36-37(49-22-48-36)18-35(33)41(45)46)50-39(44)47-10-2-3-27-4-5-31(29-6-7-30-15-32(38(42)43)9-8-28(30)14-29)16-34(27)40-19-24-11-25(20-40)13-26(12-24)21-40/h4-9,14-18,23-26H,2-3,10-13,19-22H2,1H3,(H,42,43) |
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| InChIKey | JFCSZFVKMXXRPN-UHFFFAOYSA-N |
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| XLogP | 9.16 |
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| TPSA | 134.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 677.75 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid (CID 71665805) is 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid is CC(OC(=O)OCCCc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid?
The InChIKey is JFCSZFVKMXXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO9/c1-23(33-17-36-37(49-22-48-36)18-35(33)41(45)46)50-39(44)47-10-2-3-27-4-5-31(29-6-7-30-15-32(38(42)43)9-8-28(30)14-29)16-34(27)40-19-24-11-25(20-40)13-26(12-24)21-40/h4-9,14-18,23-26H,2-3,10-13,19-22H2,1H3,(H,42,43).
What are the key properties of 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 677.75 g/mol, XLogP of 9.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-[3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonyloxy]propyl]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 71665805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).