tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid

C122H112N20O30 — CID 157470702

About tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid

tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid (PubChem CID 157470702) has the molecular formula C122H112N20O30 and a molecular weight of 2338.35 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
• PubChem CID: 157470702
• Molecular Formula: C122H112N20O30
• Molecular Weight: 2338.35 g/mol
• Exact Mass: 2336.79
• IUPAC Name: tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
• SMILES: CCOc1cc(-c2cc(O)cc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(O)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCc3ccc(OC)cc3)c(CCC(=O)OC(C)(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C34H36N4O6.2C22H18N4O7.2C22H20N4O5/c1-6-42-28-18-23(9-14-26(28)31-37-32-30(33(40)38-31)35-20-36-32)22-10-15-27(43-19-21-7-12-25(41-5)13-8-21)24(17-22)11-16-29(39)44-34(2,3)4;1-2-32-15-7-11(12-4-6-14(22(30)31)16(8-12)33-9-17(27)28)3-5-13(15)19-25-20-18(21(29)26-19)23-10-24-20;1-2-32-16-8-11(12-5-13(22(30)31)7-14(6-12)33-9-17(27)28)3-4-15(16)19-25-20-18(21(29)26-19)23-10-24-20;1-2-31-17-10-13(12-4-7-16(27)14(9-12)5-8-18(28)29)3-6-15(17)20-25-21-19(22(30)26-20)23-11-24-21;1-2-31-17-10-13(14-7-12(3-6-18(28)29)8-15(27)9-14)4-5-16(17)20-25-21-19(22(30)26-20)23-11-24-21/h7-10,12-15,17-18,20H,6,11,16,19H2,1-5H3,(H2,35,36,37,38,40);2*3-8,10H,2,9H2,1H3,(H,27,28)(H,30,31)(H2,23,24,25,26,29);3-4,6-7,9-11,27H,2,5,8H2,1H3,(H,28,29)(H2,23,24,25,26,30);4-5,7-11,27H,2-3,6H2,1H3,(H,28,29)(H2,23,24,25,26,30)
• InChIKey: BUZQOFXLMBGXJT-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 745.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 41
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.35
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?

The IUPAC name of tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid (CID 157470702) is tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid.

What is the SMILES notation for tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?

The canonical SMILES for tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid is CCOc1cc(-c2cc(O)cc(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(O)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(OCc3ccc(OC)cc3)c(CCC(=O)OC(C)(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.

What is the InChIKey of tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?

The InChIKey is BUZQOFXLMBGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6.2C22H18N4O7.2C22H20N4O5/c1-6-42-28-18-23(9-14-26(28)31-37-32-30(33(40)38-31)35-20-36-32)22-10-15-27(43-19-21-7-12-25(41-5)13-8-21)24(17-22)11-16-29(39)44-34(2,3)4;1-2-32-15-7-11(12-4-6-14(22(30)31)16(8-12)33-9-17(27)28)3-5-13(15)19-25-20-18(21(29)26-19)23-10-24-20;1-2-32-16-8-11(12-5-13(22(30)31)7-14(6-12)33-9-17(27)28)3-4-15(16)19-25-20-18(21(29)26-19)23-10-24-20;1-2-31-17-10-13(12-4-7-16(27)14(9-12)5-8-18(28)29)3-6-15(17)20-25-21-19(22(30)26-20)23-11-24-21;1-2-31-17-10-13(14-7-12(3-6-18(28)29)8-15(27)9-14)4-5-16(17)20-25-21-19(22(30)26-20)23-11-24-21/h7-10,12-15,17-18,20H,6,11,16,19H2,1-5H3,(H2,35,36,37,38,40);2*3-8,10H,2,9H2,1H3,(H,27,28)(H,30,31)(H2,23,24,25,26,29);3-4,6-7,9-11,27H,2,5,8H2,1H3,(H,28,29)(H2,23,24,25,26,30);4-5,7-11,27H,2-3,6H2,1H3,(H,28,29)(H2,23,24,25,26,30).

What are the key properties of tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?

tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid has a molecular weight of 2338.35 g/mol, XLogP of 17.53, 41 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate;2-(carboxymethoxy)-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-(carboxymethoxy)-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenyl]propanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 157470702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).