About methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate
methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate (PubChem CID 71679602) has the molecular formula C30H26Cl2FN3O4
and a molecular weight of 582.46 g/mol. Its IUPAC name is methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate |
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| PubChem CID | 71679602 |
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| Molecular Formula | C30H26Cl2FN3O4 |
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| Molecular Weight | 582.46 g/mol |
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| Exact Mass | 581.13 |
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| IUPAC Name | methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate |
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| SMILES | COC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1 |
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| InChI | InChI=1S/C30H26Cl2FN3O4/c1-16(2)35-28-26(34-29(35)20-14-17(15-24(37)40-4)8-13-23(20)39-3)30(38)36(22-7-5-6-21(32)25(22)33)27(28)18-9-11-19(31)12-10-18/h5-14,16,27H,15H2,1-4H3 |
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| InChIKey | CTWCQSSDKLCXDT-UHFFFAOYSA-N |
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| XLogP | 7.05 |
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| TPSA | 73.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.46 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate (CID 71679602) is methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1.
What is the InChIKey of methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate?
The InChIKey is CTWCQSSDKLCXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4/c1-16(2)35-28-26(34-29(35)20-14-17(15-24(37)40-4)8-13-23(20)39-3)30(38)36(22-7-5-6-21(32)25(22)33)27(28)18-9-11-19(31)12-10-18/h5-14,16,27H,15H2,1-4H3.
What are the key properties of methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate?
methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate has a molecular weight of 582.46 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 71679602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).