tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate

C34H41N3O7 — CID 148807989

About tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate

tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate (PubChem CID 148807989) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
• PubChem CID: 148807989
• Molecular Formula: C34H41N3O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.29
• IUPAC Name: tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
• SMILES: COc1ccc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1OCCOCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H41N3O7/c1-34(2,3)44-33(38)6-5-15-40-18-19-42-31-20-24(7-9-30(31)39-4)21-32-36-14-11-28(37-32)25-8-10-29(26(22-25)23-35)43-27-12-16-41-17-13-27/h7-11,14,20,22,27H,5-6,12-13,15-19,21H2,1-4H3
• InChIKey: OPIPGYJDHHIFCX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 122.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate?

The IUPAC name of tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate (CID 148807989) is tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate?

The canonical SMILES for tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate is COc1ccc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1OCCOCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate?

The InChIKey is OPIPGYJDHHIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O7/c1-34(2,3)44-33(38)6-5-15-40-18-19-42-31-20-24(7-9-30(31)39-4)21-32-36-14-11-28(37-32)25-8-10-29(26(22-25)23-35)43-27-12-16-41-17-13-27/h7-11,14,20,22,27H,5-6,12-13,15-19,21H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate?

tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate has a molecular weight of 603.72 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate is sourced from PubChem (CID 148807989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).