About 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 146331212) has the molecular formula C29H25NO6
and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid |
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| PubChem CID | 146331212 |
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| Molecular Formula | C29H25NO6 |
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| Molecular Weight | 483.52 g/mol |
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| Exact Mass | 483.17 |
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| IUPAC Name | 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid |
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| SMILES | COC(=O)C1=C(C(=O)O)C2C=CC1(C(Cc1ccccc1)Nc1cccc(Oc3ccccc3)c1)O2 |
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| InChI | InChI=1S/C29H25NO6/c1-34-28(33)26-25(27(31)32)23-15-16-29(26,36-23)24(17-19-9-4-2-5-10-19)30-20-11-8-14-22(18-20)35-21-12-6-3-7-13-21/h2-16,18,23-24,30H,17H2,1H3,(H,31,32) |
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| InChIKey | KENWHMZPPBLUNC-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 94.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.52 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 146331212) is 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)C2C=CC1(C(Cc1ccccc1)Nc1cccc(Oc3ccccc3)c1)O2.
What is the InChIKey of 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is KENWHMZPPBLUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-34-28(33)26-25(27(31)32)23-15-16-29(26,36-23)24(17-19-9-4-2-5-10-19)30-20-11-8-14-22(18-20)35-21-12-6-3-7-13-21/h2-16,18,23-24,30H,17H2,1H3,(H,31,32).
What are the key properties of 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 146331212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).