3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol

C19H18Cl2F3NO3 — CID 57318878

IUPAC3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol
SMILESC=C(NOCCCCOc1c(Cl)cc(O)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18Cl2F3NO3/c1-12(13-4-6-14(7-5-13)19(22,23)24)25-28-9-3-2-8-27-18-16(20)10-15(26)11-17(18)21/h4-7,10-11,25-26H,1-3,8-9H2
InChIKeyMZUPSFKBFZGFIL-UHFFFAOYSA-N
MW436.26 g/mol
LogP6.07
Rot. Bonds9

About 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol

3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol (PubChem CID 57318878) has the molecular formula C19H18Cl2F3NO3 and a molecular weight of 436.26 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol
PubChem CID57318878
Molecular FormulaC19H18Cl2F3NO3
Molecular Weight436.26 g/mol
Exact Mass435.06
IUPAC Name3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol
SMILESC=C(NOCCCCOc1c(Cl)cc(O)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18Cl2F3NO3/c1-12(13-4-6-14(7-5-13)19(22,23)24)25-28-9-3-2-8-27-18-16(20)10-15(26)11-17(18)21/h4-7,10-11,25-26H,1-3,8-9H2
InChIKeyMZUPSFKBFZGFIL-UHFFFAOYSA-N
XLogP6.07
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.26
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol (CID 57318878) is 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol is C=C(NOCCCCOc1c(Cl)cc(O)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol?
The InChIKey is MZUPSFKBFZGFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3NO3/c1-12(13-4-6-14(7-5-13)19(22,23)24)25-28-9-3-2-8-27-18-16(20)10-15(26)11-17(18)21/h4-7,10-11,25-26H,1-3,8-9H2.
What are the key properties of 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol?
3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol has a molecular weight of 436.26 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutoxy]phenol is sourced from PubChem (CID 57318878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).