About 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium (PubChem CID 91411811) has the molecular formula C36H30N3O3+
and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium.
Molecular Properties
| Compound Name | 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium |
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| PubChem CID | 91411811 |
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| Molecular Formula | C36H30N3O3+ |
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| Molecular Weight | 552.65 g/mol |
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| Exact Mass | 552.23 |
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| IUPAC Name | 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium |
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| SMILES | C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.COc1c(/C=N/c2ccccc2)cccc1-c1ccco1 |
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| InChI | InChI=1S/C18H15N2O.C18H15NO2/c1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-20-18-14(13-19-15-8-3-2-4-9-15)7-5-10-16(18)17-11-6-12-21-17/h1-12,19H,13H2;2-13H,1H3/q+1;/b;19-13+ |
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| InChIKey | TVMJDNBWEGEPET-RMKAVPEJSA-N |
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| XLogP | 8.50 |
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| TPSA | 62.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 552.65 |
| LogP ≤ 5 | 8.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium (CID 91411811) is 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.COc1c(/C=N/c2ccccc2)cccc1-c1ccco1.
What is the InChIKey of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
The InChIKey is TVMJDNBWEGEPET-RMKAVPEJSA-N. The full InChI is InChI=1S/C18H15N2O.C18H15NO2/c1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-20-18-14(13-19-15-8-3-2-4-9-15)7-5-10-16(18)17-11-6-12-21-17/h1-12,19H,13H2;2-13H,1H3/q+1;/b;19-13+.
What are the key properties of 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 552.65 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91411811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).