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

C88H70Cl3N9O17 — CID 173228039

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

tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (PubChem CID 173228039) has the molecular formula C88H70Cl3N9O17 and a molecular weight of 1631.93 g/mol. Its IUPAC name is tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

Molecular Properties

• Compound Name: tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
• PubChem CID: 173228039
• Molecular Formula: C88H70Cl3N9O17
• Molecular Weight: 1631.93 g/mol
• Exact Mass: 1629.40
• IUPAC Name: tris(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.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
• InChI: InChI=1S/3C28H22ClN3O3.2C2H2O4/c3*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;2*3-1(4)2(5)6/h3*3-17,27H,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: KNRUTSQIIQNLHI-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 347.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.93
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid (CID 173228039) is tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid.

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

The canonical SMILES for tris(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.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.

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

The InChIKey is KNRUTSQIIQNLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H22ClN3O3.2C2H2O4/c3*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;2*3-1(4)2(5)6/h3*3-17,27H,1-2H3;2*(H,3,4)(H,5,6).

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

tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid has a molecular weight of 1631.93 g/mol, XLogP of 14.75, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid is sourced from PubChem (CID 173228039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).