5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol

C22H18F3NO3 — CID 141354573

IUPAC5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(NCc3cc(C(F)(F)F)ccc3O)cc2)c1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)17-5-8-21(29)16(11-17)13-26-18-6-3-14(4-7-18)1-2-15-9-19(27)12-20(28)10-15/h1-12,26-29H,13H2/b2-1+
InChIKeyDMODTKRLCZGEMH-OWOJBTEDSA-N
MW401.38 g/mol
LogP5.60
Rot. Bonds5

About 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol

5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol (PubChem CID 141354573) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol
PubChem CID141354573
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=C/c2ccc(NCc3cc(C(F)(F)F)ccc3O)cc2)c1
InChIInChI=1S/C22H18F3NO3/c23-22(24,25)17-5-8-21(29)16(11-17)13-26-18-6-3-14(4-7-18)1-2-15-9-19(27)12-20(28)10-15/h1-12,26-29H,13H2/b2-1+
InChIKeyDMODTKRLCZGEMH-OWOJBTEDSA-N
XLogP5.60
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol (CID 141354573) is 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol is Oc1cc(O)cc(/C=C/c2ccc(NCc3cc(C(F)(F)F)ccc3O)cc2)c1.
What is the InChIKey of 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol?
The InChIKey is DMODTKRLCZGEMH-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H18F3NO3/c23-22(24,25)17-5-8-21(29)16(11-17)13-26-18-6-3-14(4-7-18)1-2-15-9-19(27)12-20(28)10-15/h1-12,26-29H,13H2/b2-1+.
What are the key properties of 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol?
5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 401.38 g/mol, XLogP of 5.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 141354573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).