About [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate (PubChem CID 145031927) has the molecular formula C35H36N2O5
and a molecular weight of 564.68 g/mol. Its IUPAC name is [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate.
Molecular Properties
| Compound Name | [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate |
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| PubChem CID | 145031927 |
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| Molecular Formula | C35H36N2O5 |
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| Molecular Weight | 564.68 g/mol |
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| Exact Mass | 564.26 |
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| IUPAC Name | [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate |
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| SMILES | C=CC(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1 |
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| InChI | InChI=1S/C35H36N2O5/c1-5-8-12-24(6-2)21-37(30-13-10-9-11-23(30)4)27-16-15-26-19-28(35(39)42-31(26)20-27)34-36-29-17-14-25(18-32(29)41-34)22-40-33(38)7-3/h7,9-11,13-20,24H,3,5-6,8,12,21-22H2,1-2,4H3 |
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| InChIKey | OWHZRVZAURFHEU-UHFFFAOYSA-N |
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| XLogP | 8.49 |
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| TPSA | 85.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.68 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate?
The IUPAC name of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate (CID 145031927) is [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate?
The canonical SMILES for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate is C=CC(=O)OCc1ccc2nc(-c3cc4ccc(N(CC(CC)CCCC)c5ccccc5C)cc4oc3=O)oc2c1.
What is the InChIKey of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate?
The InChIKey is OWHZRVZAURFHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-5-8-12-24(6-2)21-37(30-13-10-9-11-23(30)4)27-16-15-26-19-28(35(39)42-31(26)20-27)34-36-29-17-14-25(18-32(29)41-34)22-40-33(38)7-3/h7,9-11,13-20,24H,3,5-6,8,12,21-22H2,1-2,4H3.
What are the key properties of [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate?
[2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[N-(2-ethylhexyl)-2-methylanilino]-2-oxochromen-3-yl]-1,3-benzoxazol-6-yl]methyl prop-2-enoate is sourced from PubChem (CID 145031927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).