tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate

C34H36N4O6 — CID 157470707

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

tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate (PubChem CID 157470707) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 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.

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
• PubChem CID: 157470707
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate
• SMILES: CCOc1cc(-c2ccc(OCc3ccc(OC)cc3)c(CCC(=O)OC(C)(C)C)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C34H36N4O6/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/h7-10,12-15,17-18,20H,6,11,16,19H2,1-5H3,(H2,35,36,37,38,40)
• InChIKey: AZKBJRXWSWUSCZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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?

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 (CID 157470707) is tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate.

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?

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 is 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?

The InChIKey is AZKBJRXWSWUSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/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/h7-10,12-15,17-18,20H,6,11,16,19H2,1-5H3,(H2,35,36,37,38,40).

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?

tert-butyl 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-[(4-methoxyphenyl)methoxy]phenyl]propanoate has a molecular weight of 596.68 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 157470707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).