About methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate (PubChem CID 86757340) has the molecular formula C29H32INO5
and a molecular weight of 601.48 g/mol. Its IUPAC name is methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate |
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| PubChem CID | 86757340 |
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| Molecular Formula | C29H32INO5 |
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| Molecular Weight | 601.48 g/mol |
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| Exact Mass | 601.13 |
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| IUPAC Name | methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate |
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| SMILES | COC(=O)/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccccc2c1I |
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| InChI | InChI=1S/C29H32INO5/c1-29(2,3)36-28(33)31(18-12-6-9-17-26(32)34-4)24-19-25(35-20-21-13-7-5-8-14-21)22-15-10-11-16-23(22)27(24)30/h5,7-11,13-17,19H,6,12,18,20H2,1-4H3/b17-9+ |
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| InChIKey | QNERVYRYTFGLGI-RQZCQDPDSA-N |
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| XLogP | 7.27 |
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| TPSA | 65.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.48 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The IUPAC name of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate (CID 86757340) is methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate is COC(=O)/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccccc2c1I.
What is the InChIKey of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The InChIKey is QNERVYRYTFGLGI-RQZCQDPDSA-N. The full InChI is InChI=1S/C29H32INO5/c1-29(2,3)36-28(33)31(18-12-6-9-17-26(32)34-4)24-19-25(35-20-21-13-7-5-8-14-21)22-15-10-11-16-23(22)27(24)30/h5,7-11,13-17,19H,6,12,18,20H2,1-4H3/b17-9+.
What are the key properties of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate has a molecular weight of 601.48 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate is sourced from PubChem (CID 86757340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).