About methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 90958428) has the molecular formula C25H31Cl2N3O6
and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate |
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| PubChem CID | 90958428 |
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| Molecular Formula | C25H31Cl2N3O6 |
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| Molecular Weight | 540.44 g/mol |
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| Exact Mass | 539.16 |
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| IUPAC Name | methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate |
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| SMILES | COC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1Cl |
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| InChI | InChI=1S/C25H31Cl2N3O6/c1-15-28-21(27)19(11-12-20(31)34-8)29(15)14-16-9-10-17(13-18(16)26)30(22(32)35-24(2,3)4)23(33)36-25(5,6)7/h9-13H,14H2,1-8H3 |
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| InChIKey | VXPPRTPOBOZFOE-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 99.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 540.44 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', '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 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate (CID 90958428) is methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate is COC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is VXPPRTPOBOZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6/c1-15-28-21(27)19(11-12-20(31)34-8)29(15)14-16-9-10-17(13-18(16)26)30(22(32)35-24(2,3)4)23(33)36-25(5,6)7/h9-13H,14H2,1-8H3.
What are the key properties of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 540.44 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 90958428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).