2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid

C98H96BClN6O16 — CID 161080854

About 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid

2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid (PubChem CID 161080854) has the molecular formula C98H96BClN6O16 and a molecular weight of 1660.14 g/mol. Its IUPAC name is 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid
• PubChem CID: 161080854
• Molecular Formula: C98H96BClN6O16
• Molecular Weight: 1660.14 g/mol
• Exact Mass: 1658.67
• IUPAC Name: 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid
• SMILES: COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3ccccc3)ccc2C)c1C.COC(=O)c1ccc(C)c(N)c1C.COC(=O)c1nc(-c2ccccc2)ccc1C.COC(=O)c1nc(Cl)ccc1C.Cc1ccc(-c2ccccc2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(-c2ccccc2)nc1C(=O)O.OB(O)c1ccccc1
• InChI: InChI=1S/C24H23NO3.C23H21NO3.C14H13NO2.C13H11NO2.C10H13NO2.C8H8ClNO2.C6H7BO2/c1-15-10-12-19(24(27)28-4)17(3)20(15)14-22(26)23-16(2)11-13-21(25-23)18-8-6-5-7-9-18;1-14-9-11-18(23(26)27)16(3)19(14)13-21(25)22-15(2)10-12-20(24-22)17-7-5-4-6-8-17;1-10-8-9-12(11-6-4-3-5-7-11)15-13(10)14(16)17-2;1-9-7-8-11(14-12(9)13(15)16)10-5-3-2-4-6-10;1-6-4-5-8(10(12)13-3)7(2)9(6)11;1-5-3-4-6(9)10-7(5)8(11)12-2;8-7(9)6-4-2-1-3-5-6/h5-13H,14H2,1-4H3;4-12H,13H2,1-3H3,(H,26,27);3-9H,1-2H3;2-8H,1H3,(H,15,16);4-5H,11H2,1-3H3;3-4H,1-2H3;1-5,8-9H
• InChIKey: UFWUMFJJANJSOY-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 344.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.14
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid?

The IUPAC name of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid (CID 161080854) is 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid.

What is the SMILES notation for 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid?

The canonical SMILES for 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid is COC(=O)c1ccc(C)c(CC(=O)c2nc(-c3ccccc3)ccc2C)c1C.COC(=O)c1ccc(C)c(N)c1C.COC(=O)c1nc(-c2ccccc2)ccc1C.COC(=O)c1nc(Cl)ccc1C.Cc1ccc(-c2ccccc2)nc1C(=O)Cc1c(C)ccc(C(=O)O)c1C.Cc1ccc(-c2ccccc2)nc1C(=O)O.OB(O)c1ccccc1.

What is the InChIKey of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid?

The InChIKey is UFWUMFJJANJSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3.C23H21NO3.C14H13NO2.C13H11NO2.C10H13NO2.C8H8ClNO2.C6H7BO2/c1-15-10-12-19(24(27)28-4)17(3)20(15)14-22(26)23-16(2)11-13-21(25-23)18-8-6-5-7-9-18;1-14-9-11-18(23(26)27)16(3)19(14)13-21(25)22-15(2)10-12-20(24-22)17-7-5-4-6-8-17;1-10-8-9-12(11-6-4-3-5-7-11)15-13(10)14(16)17-2;1-9-7-8-11(14-12(9)13(15)16)10-5-3-2-4-6-10;1-6-4-5-8(10(12)13-3)7(2)9(6)11;1-5-3-4-6(9)10-7(5)8(11)12-2;8-7(9)6-4-2-1-3-5-6/h5-13H,14H2,1-4H3;4-12H,13H2,1-3H3,(H,26,27);3-9H,1-2H3;2-8H,1H3,(H,15,16);4-5H,11H2,1-3H3;3-4H,1-2H3;1-5,8-9H.

What are the key properties of 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid?

2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid has a molecular weight of 1660.14 g/mol, XLogP of 18.15, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 3-amino-2,4-dimethylbenzoate;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;methyl 3-methyl-6-phenylpyridine-2-carboxylate;3-methyl-6-phenylpyridine-2-carboxylic acid;phenylboronic acid is sourced from PubChem (CID 161080854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).