About [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
[4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (PubChem CID 165157312) has the molecular formula C24H22FNO5
and a molecular weight of 423.44 g/mol. Its IUPAC name is [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
Molecular Properties
| Compound Name | [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate |
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| PubChem CID | 165157312 |
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| Molecular Formula | C24H22FNO5 |
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| Molecular Weight | 423.44 g/mol |
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| Exact Mass | 423.15 |
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| IUPAC Name | [4-[1-(3-fluoroanilino)-2-phenylethyl]-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(Cc3ccccc3)Nc3cccc(F)c3)C=CC1O2 |
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| InChI | InChI=1S/C24H22FNO5/c25-18-7-4-8-19(12-18)26-23(11-17-5-2-1-3-6-17)24-10-9-22(31-24)20(13-29-15-27)21(24)14-30-16-28/h1-10,12,15-16,22-23,26H,11,13-14H2 |
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| InChIKey | XRVDZFIBQHOGKO-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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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 | 11 |
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| Heavy Atoms | 31 |
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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 | 423.44 |
| LogP ≤ 5 | 3.20 |
| 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-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The IUPAC name of [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate (CID 165157312) is [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate.
What is the SMILES notation for [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The canonical SMILES for [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is O=COCC1=C(COC=O)C2(C(Cc3ccccc3)Nc3cccc(F)c3)C=CC1O2.
What is the InChIKey of [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
The InChIKey is XRVDZFIBQHOGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c25-18-7-4-8-19(12-18)26-23(11-17-5-2-1-3-6-17)24-10-9-22(31-24)20(13-29-15-27)21(24)14-30-16-28/h1-10,12,15-16,22-23,26H,11,13-14H2.
What are the key properties of [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate?
[4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate has a molecular weight of 423.44 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-fluoroanilino)-2-phenylethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate is sourced from PubChem (CID 165157312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).