About 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]acetic acid
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]acetic acid (PubChem CID 71679601) has the molecular formula C29H24Cl2FN3O4
and a molecular weight of 568.43 g/mol. Its IUPAC name is 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]acetic acid.
Molecular Properties
| Compound Name | 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]acetic acid |
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| PubChem CID | 71679601 |
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| Molecular Formula | C29H24Cl2FN3O4 |
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| Molecular Weight | 568.43 g/mol |
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| Exact Mass | 567.11 |
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| IUPAC Name | 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]acetic acid |
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| SMILES | COc1ccc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O |
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| InChI | InChI=1S/C29H24Cl2FN3O4/c1-15(2)34-27-25(33-28(34)19-13-16(14-23(36)37)7-12-22(19)39-3)29(38)35(21-6-4-5-20(31)24(21)32)26(27)17-8-10-18(30)11-9-17/h4-13,15,26H,14H2,1-3H3,(H,36,37) |
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| InChIKey | YUSJOHFHBXWXSP-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 84.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.43 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 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]acetic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 71679601) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is COc1ccc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 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]acetic acid?
The InChIKey is YUSJOHFHBXWXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O4/c1-15(2)34-27-25(33-28(34)19-13-16(14-23(36)37)7-12-22(19)39-3)29(38)35(21-6-4-5-20(31)24(21)32)26(27)17-8-10-18(30)11-9-17/h4-13,15,26H,14H2,1-3H3,(H,36,37).
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 568.43 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 71679601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).