About 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal
3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal (PubChem CID 87705854) has the molecular formula C26H27NO5
and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal.
Molecular Properties
| Compound Name | 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal |
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| PubChem CID | 87705854 |
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| Molecular Formula | C26H27NO5 |
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| Molecular Weight | 433.50 g/mol |
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| Exact Mass | 433.19 |
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| IUPAC Name | 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal |
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| SMILES | C=CCOc1ccccc1C(CC=O)c1coc(-c2ccc(OC)c(OCC3CC3)c2)n1 |
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| InChI | InChI=1S/C26H27NO5/c1-3-14-30-23-7-5-4-6-21(23)20(12-13-28)22-17-32-26(27-22)19-10-11-24(29-2)25(15-19)31-16-18-8-9-18/h3-7,10-11,13,15,17-18,20H,1,8-9,12,14,16H2,2H3 |
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| InChIKey | PQUAGFHMMGBDNI-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 70.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 433.50 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal?
The IUPAC name of 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal (CID 87705854) is 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal.
What is the SMILES notation for 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal?
The canonical SMILES for 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal is C=CCOc1ccccc1C(CC=O)c1coc(-c2ccc(OC)c(OCC3CC3)c2)n1.
What is the InChIKey of 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal?
The InChIKey is PQUAGFHMMGBDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-14-30-23-7-5-4-6-21(23)20(12-13-28)22-17-32-26(27-22)19-10-11-24(29-2)25(15-19)31-16-18-8-9-18/h3-7,10-11,13,15,17-18,20H,1,8-9,12,14,16H2,2H3.
What are the key properties of 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal?
3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal has a molecular weight of 433.50 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-prop-2-enoxyphenyl)propanal is sourced from PubChem (CID 87705854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).