About propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate
propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate (PubChem CID 122577854) has the molecular formula C34H36N2O4S
and a molecular weight of 568.74 g/mol. Its IUPAC name is propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate.
Molecular Properties
| Compound Name | propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate |
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| PubChem CID | 122577854 |
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| Molecular Formula | C34H36N2O4S |
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| Molecular Weight | 568.74 g/mol |
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| Exact Mass | 568.24 |
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| IUPAC Name | propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate |
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| SMILES | C/C(=N\c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(/N=C(\C)OC(C)C)cc4)cc3)cc2)cc1)OC(C)C |
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| InChI | InChI=1S/C34H36N2O4S/c1-23(2)37-25(5)35-27-7-11-29(12-8-27)39-31-15-19-33(20-16-31)41-34-21-17-32(18-22-34)40-30-13-9-28(10-14-30)36-26(6)38-24(3)4/h7-24H,1-6H3/b35-25+,36-26+ |
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| InChIKey | LSQJHRBVGGUCSB-DKKRNIPZSA-N |
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| XLogP | 10.37 |
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| TPSA | 61.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.74 |
| LogP ≤ 5 | 10.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate?
The IUPAC name of propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate (CID 122577854) is propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate.
What is the SMILES notation for propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate?
The canonical SMILES for propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate is C/C(=N\c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(/N=C(\C)OC(C)C)cc4)cc3)cc2)cc1)OC(C)C.
What is the InChIKey of propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate?
The InChIKey is LSQJHRBVGGUCSB-DKKRNIPZSA-N. The full InChI is InChI=1S/C34H36N2O4S/c1-23(2)37-25(5)35-27-7-11-29(12-8-27)39-31-15-19-33(20-16-31)41-34-21-17-32(18-22-34)40-30-13-9-28(10-14-30)36-26(6)38-24(3)4/h7-24H,1-6H3/b35-25+,36-26+.
What are the key properties of propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate?
propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate has a molecular weight of 568.74 g/mol, XLogP of 10.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate is sourced from PubChem (CID 122577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).