2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

C151H126BCl2F5N14O32 — CID 158134907

About 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (PubChem CID 158134907) has the molecular formula C151H126BCl2F5N14O32 and a molecular weight of 2825.44 g/mol. Its IUPAC name is 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
• PubChem CID: 158134907
• Molecular Formula: C151H126BCl2F5N14O32
• Molecular Weight: 2825.44 g/mol
• Exact Mass: 2822.81
• IUPAC Name: 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
• SMILES: COC(=O)C(N)c1ccccc1.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C(=O)OC)c2ccccc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccccc1)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccccc1)N2.COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(C)cc3)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.Cc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1.Cl.NC(C(=O)O)c1ccccc1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H18N2O2.C22H16N2O2.C17H16N2O6.C17H15NO3.C17H13NO3.C16H11ClN2O2.C9H11NO2.C8H6FNO4.C8H9NO2.C7H6BF3O2.C7H4FNO4.ClH/c1-15-8-10-17(11-9-15)22-21(16-6-4-3-5-7-16)24-19-13-12-18(23(26)27-2)14-20(19)25-22;1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)23-18-12-11-17(22(25)26)13-19(18)24-21;1-24-16(20)12-8-9-13(14(10-12)19(22)23)18-15(17(21)25-2)11-6-4-3-5-7-11;2*1-21-17(20)12-7-8-14-13(9-12)10-15(19)16(18-14)11-5-3-2-4-6-11;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-12-9(11)8(10)7-5-3-2-4-6-7;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;9-7(8(10)11)6-4-2-1-3-5-6;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;/h3-14H,1-2H3;2-13H,1H3,(H,25,26);3-10,15,18H,1-2H3;2-9,16,18H,10H2,1H3;2-9H,10H2,1H3;2-9H,1H3;2-6,8H,10H2,1H3;2-4H,1H3;1-5,7H,9H2,(H,10,11);1-4,12-13H;1-3H,(H,10,11);1H
• InChIKey: FQTZXGVCBHGTJD-UHFFFAOYSA-N
• XLogP: 27.33
• TPSA: 692.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2825.44
LogP ≤ 5	27.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The IUPAC name of 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (CID 158134907) is 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

What is the SMILES notation for 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The canonical SMILES for 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is COC(=O)C(N)c1ccccc1.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C(=O)OC)c2ccccc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccccc1)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccccc1)N2.COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(C)cc3)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.Cc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1.Cl.NC(C(=O)O)c1ccccc1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The InChIKey is FQTZXGVCBHGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2.C22H16N2O2.C17H16N2O6.C17H15NO3.C17H13NO3.C16H11ClN2O2.C9H11NO2.C8H6FNO4.C8H9NO2.C7H6BF3O2.C7H4FNO4.ClH/c1-15-8-10-17(11-9-15)22-21(16-6-4-3-5-7-16)24-19-13-12-18(23(26)27-2)14-20(19)25-22;1-14-7-9-16(10-8-14)21-20(15-5-3-2-4-6-15)23-18-12-11-17(22(25)26)13-19(18)24-21;1-24-16(20)12-8-9-13(14(10-12)19(22)23)18-15(17(21)25-2)11-6-4-3-5-7-11;2*1-21-17(20)12-7-8-14-13(9-12)10-15(19)16(18-14)11-5-3-2-4-6-11;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-12-9(11)8(10)7-5-3-2-4-6-7;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;9-7(8(10)11)6-4-2-1-3-5-6;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;/h3-14H,1-2H3;2-13H,1H3,(H,25,26);3-10,15,18H,1-2H3;2-9,16,18H,10H2,1H3;2-9H,10H2,1H3;2-9H,1H3;2-6,8H,10H2,1H3;2-4H,1H3;1-5,7H,9H2,(H,10,11);1-4,12-13H;1-3H,(H,10,11);1H.

What are the key properties of 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 2825.44 g/mol, XLogP of 27.33, 27 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-phenylacetic acid;4-fluoro-3-nitrobenzoic acid;methyl 2-amino-2-phenylacetate;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-3-nitrobenzoate;methyl 3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylate;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-phenyl-4H-quinoline-6-carboxylate;3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 158134907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).