ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate

C35H38N2O4 — CID 122577844

About ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate

ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate (PubChem CID 122577844) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate.

Molecular Properties

• Compound Name: ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate
• PubChem CID: 122577844
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate
• SMILES: CCO/C(C)=N/c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\C)OCC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C35H38N2O4/c1-7-38-25(3)36-29-13-21-33(22-14-29)40-31-17-9-27(10-18-31)35(5,6)28-11-19-32(20-12-28)41-34-23-15-30(16-24-34)37-26(4)39-8-2/h9-24H,7-8H2,1-6H3/b36-25+,37-26+
• InChIKey: LZECPXVTNHFIBC-YEXGBYCNSA-N
• XLogP: 9.77
• TPSA: 61.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate?

The IUPAC name of ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate (CID 122577844) is ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate.

What is the SMILES notation for ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate?

The canonical SMILES for ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate is CCO/C(C)=N/c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\C)OCC)cc4)cc3)cc2)cc1.

What is the InChIKey of ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate?

The InChIKey is LZECPXVTNHFIBC-YEXGBYCNSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-7-38-25(3)36-29-13-21-33(22-14-29)40-31-17-9-27(10-18-31)35(5,6)28-11-19-32(20-12-28)41-34-23-15-30(16-24-34)37-26(4)39-8-2/h9-24H,7-8H2,1-6H3/b36-25+,37-26+.

What are the key properties of ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate?

ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate has a molecular weight of 550.70 g/mol, XLogP of 9.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate is sourced from PubChem (CID 122577844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).