bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid

C62H50Cl2N6O18 — CID 173228038

About bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid

bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (PubChem CID 173228038) has the molecular formula C62H50Cl2N6O18 and a molecular weight of 1238.01 g/mol. Its IUPAC name is bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

Molecular Properties

• Compound Name: bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
• PubChem CID: 173228038
• Molecular Formula: C62H50Cl2N6O18
• Molecular Weight: 1238.01 g/mol
• Exact Mass: 1236.26
• IUPAC Name: bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
• SMILES: COC(=O)c1cncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.COC(=O)c1cncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/2C28H22ClN3O3.3C2H2O4/c2*1-31-24-13-10-20(14-23(24)22(15-26(31)33)18-6-4-3-5-7-18)27(19-8-11-21(29)12-9-19)32-17-30-16-25(32)28(34)35-2;3*3-1(4)2(5)6/h2*3-17,27H,1-2H3;3*(H,3,4)(H,5,6)
• InChIKey: IEMGGPFPDGCFAX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 356.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1238.01
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid?

The IUPAC name of bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (CID 173228038) is bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

What is the SMILES notation for bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid?

The canonical SMILES for bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid is COC(=O)c1cncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.COC(=O)c1cncn1C(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid?

The InChIKey is IEMGGPFPDGCFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22ClN3O3.3C2H2O4/c2*1-31-24-13-10-20(14-23(24)22(15-26(31)33)18-6-4-3-5-7-18)27(19-8-11-21(29)12-9-19)32-17-30-16-25(32)28(34)35-2;3*3-1(4)2(5)6/h2*3-17,27H,1-2H3;3*(H,3,4)(H,5,6).

What are the key properties of bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid?

bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid has a molecular weight of 1238.01 g/mol, XLogP of 8.43, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid is sourced from PubChem (CID 173228038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).