2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one

C136H146Cl2FN20O44+3 — CID 158012194

About 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one

2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one (PubChem CID 158012194) has the molecular formula C136H146Cl2FN20O44+3 and a molecular weight of 2854.66 g/mol. Its IUPAC name is 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one.

Molecular Properties

• Compound Name: 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one
• PubChem CID: 158012194
• Molecular Formula: C136H146Cl2FN20O44+3
• Molecular Weight: 2854.66 g/mol
• Exact Mass: 2851.91
• IUPAC Name: 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one
• SMILES: COC(=O)c1coc(-c2cc[n+](O)c(Cl)c2)n1.COC(=O)c1coc(-c2cc[n+](O)c(OCCCCCO)c2)n1.COC(=O)c1coc(-c2cc[n+](O)c(OCCCCCO)c2)n1.COC(=O)c1coc(-c2ccnc(Cl)c2)n1.COC(=O)c1coc(-c2ccnc(OCCCCCO)c2)n1.Nc1ccccc1OCCCCCOc1cc(-c2nc(C(=O)O)co2)ccn1.O=C(O)c1coc(-c2ccnc(OCCCCCOc3ccccc3[N+](=O)[O-])c2)n1.O=C1Nc2ccccc2OCCCCCOc2cc(ccn2)-c2nc1co2.O=[N+]([O-])c1ccccc1F.OCCCCCO
• InChI: InChI=1S/C20H19N3O7.C20H21N3O5.C20H19N3O4.2C15H19N2O6.C15H18N2O5.C10H8ClN2O4.C10H7ClN2O3.C6H4FNO2.C5H12O2/c24-20(25)15-13-30-19(22-15)14-8-9-21-18(12-14)29-11-5-1-4-10-28-17-7-3-2-6-16(17)23(26)27;21-15-6-2-3-7-17(15)26-10-4-1-5-11-27-18-12-14(8-9-22-18)19-23-16(13-28-19)20(24)25;24-19-16-13-27-20(23-16)14-8-9-21-18(12-14)26-11-5-1-4-10-25-17-7-3-2-6-15(17)22-19;2*1-21-15(19)12-10-23-14(16-12)11-5-6-17(20)13(9-11)22-8-4-2-3-7-18;1-20-15(19)12-10-22-14(17-12)11-5-6-16-13(9-11)21-8-4-2-3-7-18;1-16-10(14)7-5-17-9(12-7)6-2-3-13(15)8(11)4-6;1-15-10(14)7-5-16-9(13-7)6-2-3-12-8(11)4-6;7-5-3-1-2-4-6(5)8(9)10;6-4-2-1-3-5-7/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,24,25);2-3,6-9,12-13H,1,4-5,10-11,21H2,(H,24,25);2-3,6-9,12-13H,1,4-5,10-11H2,(H,22,24);2*5-6,9-10,18,20H,2-4,7-8H2,1H3;5-6,9-10,18H,2-4,7-8H2,1H3;2-5,15H,1H3;2-5H,1H3;1-4H;6-7H,1-5H2/q;;;2*+1;;+1
• InChIKey: IDMZSIFAWQCOIS-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 876.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 56
• Rotatable Bonds: 54
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2854.66
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?

The IUPAC name of 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one (CID 158012194) is 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one.

What is the SMILES notation for 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?

The canonical SMILES for 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one is COC(=O)c1coc(-c2cc[n+](O)c(Cl)c2)n1.COC(=O)c1coc(-c2cc[n+](O)c(OCCCCCO)c2)n1.COC(=O)c1coc(-c2cc[n+](O)c(OCCCCCO)c2)n1.COC(=O)c1coc(-c2ccnc(Cl)c2)n1.COC(=O)c1coc(-c2ccnc(OCCCCCO)c2)n1.Nc1ccccc1OCCCCCOc1cc(-c2nc(C(=O)O)co2)ccn1.O=C(O)c1coc(-c2ccnc(OCCCCCOc3ccccc3[N+](=O)[O-])c2)n1.O=C1Nc2ccccc2OCCCCCOc2cc(ccn2)-c2nc1co2.O=[N+]([O-])c1ccccc1F.OCCCCCO.

What is the InChIKey of 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?

The InChIKey is IDMZSIFAWQCOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7.C20H21N3O5.C20H19N3O4.2C15H19N2O6.C15H18N2O5.C10H8ClN2O4.C10H7ClN2O3.C6H4FNO2.C5H12O2/c24-20(25)15-13-30-19(22-15)14-8-9-21-18(12-14)29-11-5-1-4-10-28-17-7-3-2-6-16(17)23(26)27;21-15-6-2-3-7-17(15)26-10-4-1-5-11-27-18-12-14(8-9-22-18)19-23-16(13-28-19)20(24)25;24-19-16-13-27-20(23-16)14-8-9-21-18(12-14)26-11-5-1-4-10-25-17-7-3-2-6-15(17)22-19;2*1-21-15(19)12-10-23-14(16-12)11-5-6-17(20)13(9-11)22-8-4-2-3-7-18;1-20-15(19)12-10-22-14(17-12)11-5-6-16-13(9-11)21-8-4-2-3-7-18;1-16-10(14)7-5-17-9(12-7)6-2-3-13(15)8(11)4-6;1-15-10(14)7-5-16-9(13-7)6-2-3-12-8(11)4-6;7-5-3-1-2-4-6(5)8(9)10;6-4-2-1-3-5-7/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,24,25);2-3,6-9,12-13H,1,4-5,10-11,21H2,(H,24,25);2-3,6-9,12-13H,1,4-5,10-11H2,(H,22,24);2*5-6,9-10,18,20H,2-4,7-8H2,1H3;5-6,9-10,18H,2-4,7-8H2,1H3;2-5,15H,1H3;2-5H,1H3;1-4H;6-7H,1-5H2/q;;;2*+1;;+1;;;.

What are the key properties of 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?

2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one has a molecular weight of 2854.66 g/mol, XLogP of 21.36, 54 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2-aminophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;1-fluoro-2-nitrobenzene;methyl 2-(2-chloro-1-hydroxypyridin-1-ium-4-yl)-1,3-oxazole-4-carboxylate;methyl 2-(2-chloro-4-pyridinyl)-1,3-oxazole-4-carboxylate;bis(methyl 2-[1-hydroxy-2-(5-hydroxypentoxy)pyridin-1-ium-4-yl]-1,3-oxazole-4-carboxylate);methyl 2-[2-(5-hydroxypentoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate;2-[2-[5-(2-nitrophenoxy)pentoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid;pentane-1,5-diol;3,14,20-trioxa-7,22,26-triazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one is sourced from PubChem (CID 158012194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).