About [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
[4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157223) has the molecular formula C27H27NO5
and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
Molecular Properties
| Compound Name | [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate |
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| PubChem CID | 165157223 |
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| Molecular Formula | C27H27NO5 |
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| Molecular Weight | 445.52 g/mol |
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| Exact Mass | 445.19 |
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| IUPAC Name | [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate |
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| SMILES | O=COCC1=C(COC=O)C2(C(Cc3ccc(C4CC4)cc3)Nc3ccccc3)C=CC1O2 |
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| InChI | InChI=1S/C27H27NO5/c29-17-31-15-23-24(16-32-18-30)27(13-12-25(23)33-27)26(28-22-4-2-1-3-5-22)14-19-6-8-20(9-7-19)21-10-11-21/h1-9,12-13,17-18,21,25-26,28H,10-11,14-16H2 |
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| InChIKey | WIJRGQXSMSFTLE-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 73.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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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 | 445.52 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The IUPAC name of [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157223) is [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
What is the SMILES notation for [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The canonical SMILES for [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is O=COCC1=C(COC=O)C2(C(Cc3ccc(C4CC4)cc3)Nc3ccccc3)C=CC1O2.
What is the InChIKey of [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is WIJRGQXSMSFTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c29-17-31-15-23-24(16-32-18-30)27(13-12-25(23)33-27)26(28-22-4-2-1-3-5-22)14-19-6-8-20(9-7-19)21-10-11-21/h1-9,12-13,17-18,21,25-26,28H,10-11,14-16H2.
What are the key properties of [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 445.52 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).