About calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride (PubChem CID 175475997) has the molecular formula C29H26CaClN3O6
and a molecular weight of 588.07 g/mol. Its IUPAC name is calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride.
Molecular Properties
| Compound Name | calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride |
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| PubChem CID | 175475997 |
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| Molecular Formula | C29H26CaClN3O6 |
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| Molecular Weight | 588.07 g/mol |
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| Exact Mass | 587.11 |
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| IUPAC Name | calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride |
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| SMILES | COc1nn(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.[Ca+2].[H-].[H-] |
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| InChI | InChI=1S/C29H24ClN3O6.Ca.2H/c1-17(34)22-13-10-20(30)15-23(22)24-16-26(35)33(32-28(24)39-2)25(14-18-6-4-3-5-7-18)27(36)31-21-11-8-19(9-12-21)29(37)38;;;/h3-13,15-16,25H,14H2,1-2H3,(H,31,36)(H,37,38);;;/q;+2;2*-1 |
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| InChIKey | KXDUWNCZSXPLQD-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 127.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.07 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?
The IUPAC name of calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride (CID 175475997) is calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride.
What is the SMILES notation for calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?
The canonical SMILES for calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride is COc1nn(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?
The InChIKey is KXDUWNCZSXPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O6.Ca.2H/c1-17(34)22-13-10-20(30)15-23(22)24-16-26(35)33(32-28(24)39-2)25(14-18-6-4-3-5-7-18)27(36)31-21-11-8-19(9-12-21)29(37)38;;;/h3-13,15-16,25H,14H2,1-2H3,(H,31,36)(H,37,38);;;/q;+2;2*-1.
What are the key properties of calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride?
calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride has a molecular weight of 588.07 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride is sourced from PubChem (CID 175475997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).