3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol

C18H16Cl2F3NO3 — CID 18430216

IUPAC3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol
SMILESOc1cc(Cl)c(OCCCCO/N=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H16Cl2F3NO3/c19-15-9-14(25)10-16(20)17(15)26-7-1-2-8-27-24-11-12-3-5-13(6-4-12)18(21,22)23/h3-6,9-11,25H,1-2,7-8H2/b24-11+
InChIKeySTFYJSLPZNXHMF-BHGWPJFGSA-N
MW422.23 g/mol
LogP5.93
Rot. Bonds8

About 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol

3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol (PubChem CID 18430216) has the molecular formula C18H16Cl2F3NO3 and a molecular weight of 422.23 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol
PubChem CID18430216
Molecular FormulaC18H16Cl2F3NO3
Molecular Weight422.23 g/mol
Exact Mass421.05
IUPAC Name3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol
SMILESOc1cc(Cl)c(OCCCCO/N=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H16Cl2F3NO3/c19-15-9-14(25)10-16(20)17(15)26-7-1-2-8-27-24-11-12-3-5-13(6-4-12)18(21,22)23/h3-6,9-11,25H,1-2,7-8H2/b24-11+
InChIKeySTFYJSLPZNXHMF-BHGWPJFGSA-N
XLogP5.93
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.23
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol (CID 18430216) is 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol is Oc1cc(Cl)c(OCCCCO/N=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol?
The InChIKey is STFYJSLPZNXHMF-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H16Cl2F3NO3/c19-15-9-14(25)10-16(20)17(15)26-7-1-2-8-27-24-11-12-3-5-13(6-4-12)18(21,22)23/h3-6,9-11,25H,1-2,7-8H2/b24-11+.
What are the key properties of 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol?
3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol has a molecular weight of 422.23 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol is sourced from PubChem (CID 18430216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).