methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid

C66H54BCl4N5O14P+ — CID 160990476

About methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid

methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid (PubChem CID 160990476) has the molecular formula C66H54BCl4N5O14P+ and a molecular weight of 1324.78 g/mol. Its IUPAC name is methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid
• PubChem CID: 160990476
• Molecular Formula: C66H54BCl4N5O14P+
• Molecular Weight: 1324.78 g/mol
• Exact Mass: 1322.22
• IUPAC Name: methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid
• SMILES: COC(=O)c1ccc2c(ccc[n+]2O)c1.COC(=O)c1ccc2nccc(-c3ccccc3)c2c1.COC(=O)c1ccc2nccc(Cl)c2c1.COC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.O=P(Cl)(Cl)Cl.OB(O)c1ccccc1
• InChI: InChI=1S/C17H13NO2.C11H8ClNO2.C11H10NO3.C11H9NO2.C10H7NO2.C6H7BO2.Cl3OP/c1-20-17(19)13-7-8-16-15(11-13)14(9-10-18-16)12-5-3-2-4-6-12;1-15-11(14)7-2-3-10-8(6-7)9(12)4-5-13-10;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4/h2-11H,1H3;2-6H,1H3;2-7,14H,1H3;2-7H,1H3;1-6H,(H,12,13);1-5,8-9H;/q;;+1
• InChIKey: NEQWCNYSIVWHMS-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 275.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.78
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid?

The IUPAC name of methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid (CID 160990476) is methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid.

What is the SMILES notation for methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid?

The canonical SMILES for methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid is COC(=O)c1ccc2c(ccc[n+]2O)c1.COC(=O)c1ccc2nccc(-c3ccccc3)c2c1.COC(=O)c1ccc2nccc(Cl)c2c1.COC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.O=P(Cl)(Cl)Cl.OB(O)c1ccccc1.

What is the InChIKey of methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid?

The InChIKey is NEQWCNYSIVWHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2.C11H8ClNO2.C11H10NO3.C11H9NO2.C10H7NO2.C6H7BO2.Cl3OP/c1-20-17(19)13-7-8-16-15(11-13)14(9-10-18-16)12-5-3-2-4-6-12;1-15-11(14)7-2-3-10-8(6-7)9(12)4-5-13-10;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4/h2-11H,1H3;2-6H,1H3;2-7,14H,1H3;2-7H,1H3;1-6H,(H,12,13);1-5,8-9H;/q;;+1;;;;.

What are the key properties of methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid?

methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid has a molecular weight of 1324.78 g/mol, XLogP of 13.65, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloroquinoline-6-carboxylate;methyl 1-hydroxyquinolin-1-ium-6-carboxylate;methyl 4-phenylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;phenylboronic acid;phosphoryl trichloride;quinoline-6-carboxylic acid is sourced from PubChem (CID 160990476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).