About chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 6603687) has the molecular formula C31H21Cl2CuN2O5+
and a molecular weight of 635.97 g/mol. Its IUPAC name is chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
Molecular Properties
| Compound Name | chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid |
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| PubChem CID | 6603687 |
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| Molecular Formula | C31H21Cl2CuN2O5+ |
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| Molecular Weight | 635.97 g/mol |
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| Exact Mass | 634.01 |
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| IUPAC Name | chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid |
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| SMILES | Cc1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.Cl[Cu+] |
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| InChI | InChI=1S/C31H21ClN2O5.ClH.Cu/c1-16-9-10-17-5-4-8-24(29(17)34-16)33-15-22-25(35)12-11-20-28(18-6-2-3-7-19(18)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22;;/h2-14,33,35H,15H2,1H3,(H,37,38);1H;/q;;+2/p-1 |
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| InChIKey | AFOZVUHKMFYDPN-UHFFFAOYSA-M |
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| XLogP | 7.78 |
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| TPSA | 112.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.97 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (CID 6603687) is chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is Cc1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.Cl[Cu+].
What is the InChIKey of chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is AFOZVUHKMFYDPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H21ClN2O5.ClH.Cu/c1-16-9-10-17-5-4-8-24(29(17)34-16)33-15-22-25(35)12-11-20-28(18-6-2-3-7-19(18)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22;;/h2-14,33,35H,15H2,1H3,(H,37,38);1H;/q;;+2/p-1.
What are the key properties of chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 635.97 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chlorocopper(1+);2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 6603687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).