About 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135206033) has the molecular formula C27H24Cl2N4O6
and a molecular weight of 571.42 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid |
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| PubChem CID | 135206033 |
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| Molecular Formula | C27H24Cl2N4O6 |
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| Molecular Weight | 571.42 g/mol |
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| Exact Mass | 570.11 |
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| IUPAC Name | 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid |
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| SMILES | COCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O |
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| InChI | InChI=1S/C27H24Cl2N4O6/c1-38-10-9-22(26(35)31-18-6-3-16(4-7-18)27(36)37)33-13-23(39-2)20(12-25(33)34)19-11-17(28)5-8-21(19)32-14-24(29)30-15-32/h3-8,11-15,22H,9-10H2,1-2H3,(H,31,35)(H,36,37) |
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| InChIKey | ATCFLROFGUZFNA-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 124.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.42 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135206033) is 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is COCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The InChIKey is ATCFLROFGUZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O6/c1-38-10-9-22(26(35)31-18-6-3-16(4-7-18)27(36)37)33-13-23(39-2)20(12-25(33)34)19-11-17(28)5-8-21(19)32-14-24(29)30-15-32/h3-8,11-15,22H,9-10H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 571.42 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).