2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol

C25H23FN2O — CID 139552810

IUPAC2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
SMILESOc1c(F)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1/C=N/c1ccccc1
InChIInChI=1S/C25H23FN2O/c26-24-17-20(16-21(25(24)29)18-27-22-6-2-1-3-7-22)9-8-19-10-12-23(13-11-19)28-14-4-5-15-28/h1-3,6-13,16-18,29H,4-5,14-15H2/b9-8+,27-18+
InChIKeyYHUHSZXSVGIZOB-KRCSZIFSSA-N
MW386.47 g/mol
LogP6.05
Rot. Bonds5

About 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol

2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol (PubChem CID 139552810) has the molecular formula C25H23FN2O and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
PubChem CID139552810
Molecular FormulaC25H23FN2O
Molecular Weight386.47 g/mol
Exact Mass386.18
IUPAC Name2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
SMILESOc1c(F)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1/C=N/c1ccccc1
InChIInChI=1S/C25H23FN2O/c26-24-17-20(16-21(25(24)29)18-27-22-6-2-1-3-7-22)9-8-19-10-12-23(13-11-19)28-14-4-5-15-28/h1-3,6-13,16-18,29H,4-5,14-15H2/b9-8+,27-18+
InChIKeyYHUHSZXSVGIZOB-KRCSZIFSSA-N
XLogP6.05
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The IUPAC name of 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol (CID 139552810) is 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol.
What is the SMILES notation for 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The canonical SMILES for 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol is Oc1c(F)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1/C=N/c1ccccc1.
What is the InChIKey of 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
The InChIKey is YHUHSZXSVGIZOB-KRCSZIFSSA-N. The full InChI is InChI=1S/C25H23FN2O/c26-24-17-20(16-21(25(24)29)18-27-22-6-2-1-3-7-22)9-8-19-10-12-23(13-11-19)28-14-4-5-15-28/h1-3,6-13,16-18,29H,4-5,14-15H2/b9-8+,27-18+.
What are the key properties of 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol?
2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol has a molecular weight of 386.47 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(phenyliminomethyl)-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol is sourced from PubChem (CID 139552810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).