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

C62H50Cl2N6O18 — CID 173228038

IUPACbis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
SMILESCOC(=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
InChIInChI=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)
InChIKeyIEMGGPFPDGCFAX-UHFFFAOYSA-N
MW1238.01 g/mol
LogP8.43
Rot. Bonds10

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 Namebis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
PubChem CID173228038
Molecular FormulaC62H50Cl2N6O18
Molecular Weight1238.01 g/mol
Exact Mass1236.26
IUPAC Namebis(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
SMILESCOC(=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
InChIInChI=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)
InChIKeyIEMGGPFPDGCFAX-UHFFFAOYSA-N
XLogP8.43
TPSA356.04 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.01
LogP ≤ 58.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate
CID 21837454
Methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate
CID 21837456
2-[2-[2-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;ethyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 70148348
Methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate;oxalic acid
CID 162336448
5-Amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid
CID 173227954
Bis(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
CID 173227955
Tris(methyl 5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
CID 173227956
3-[(4-Chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid;methane;oxalic acid
CID 173228037
Tris(methyl 3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylate);oxalic acid
CID 173228039
Bis(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid
CID 173296694
Tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid
CID 173296695
Bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid
CID 11982912

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).