About methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 156856874) has the molecular formula C32H24ClFN4O4
and a molecular weight of 583.02 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate |
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| PubChem CID | 156856874 |
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| Molecular Formula | C32H24ClFN4O4 |
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| Molecular Weight | 583.02 g/mol |
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| Exact Mass | 582.15 |
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| IUPAC Name | methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate |
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| SMILES | COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(Cc3cnco3)c2c1 |
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| InChI | InChI=1S/C32H24ClFN4O4/c1-40-32(39)22-10-12-28-29(14-22)38(17-25-16-35-19-42-25)30(36-28)13-20-5-7-21(8-6-20)27-3-2-4-31(37-27)41-18-23-9-11-24(33)15-26(23)34/h2-12,14-16,19H,13,17-18H2,1H3 |
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| InChIKey | ZBSRDJJYCGTBNE-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 92.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 583.02 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 156856874) is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(Cc3cnco3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is ZBSRDJJYCGTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN4O4/c1-40-32(39)22-10-12-28-29(14-22)38(17-25-16-35-19-42-25)30(36-28)13-20-5-7-21(8-6-20)27-3-2-4-31(37-27)41-18-23-9-11-24(33)15-26(23)34/h2-12,14-16,19H,13,17-18H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 583.02 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156856874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).