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

C35H38N2O4 — CID 122577844

IUPACethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate
SMILESCCO/C(C)=N/c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\C)OCC)cc4)cc3)cc2)cc1
InChIInChI=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+
InChIKeyLZECPXVTNHFIBC-YEXGBYCNSA-N
MW550.70 g/mol
LogP9.77
Rot. Bonds10

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 Nameethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate
PubChem CID122577844
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Nameethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate
SMILESCCO/C(C)=N/c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(/N=C(\C)OCC)cc4)cc3)cc2)cc1
InChIInChI=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+
InChIKeyLZECPXVTNHFIBC-YEXGBYCNSA-N
XLogP9.77
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).