N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine

C17H15ClFN3O — CID 167162381

IUPACN-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine
SMILESC=N/C(OCc1ccccc1)=C(F)\C=C(/C)c1cnc(Cl)cn1
InChIInChI=1S/C17H15ClFN3O/c1-12(15-9-22-16(18)10-21-15)8-14(19)17(20-2)23-11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3/b12-8+,17-14-
InChIKeyLFYUHBXHLKTXOT-VEZDDHEBSA-N
MW331.78 g/mol
LogP4.59
Rot. Bonds6

About N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine (PubChem CID 167162381) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine
PubChem CID167162381
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC NameN-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine
SMILESC=N/C(OCc1ccccc1)=C(F)\C=C(/C)c1cnc(Cl)cn1
InChIInChI=1S/C17H15ClFN3O/c1-12(15-9-22-16(18)10-21-15)8-14(19)17(20-2)23-11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3/b12-8+,17-14-
InChIKeyLFYUHBXHLKTXOT-VEZDDHEBSA-N
XLogP4.59
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine (CID 167162381) is N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine is C=N/C(OCc1ccccc1)=C(F)\C=C(/C)c1cnc(Cl)cn1.
What is the InChIKey of N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine?
The InChIKey is LFYUHBXHLKTXOT-VEZDDHEBSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-12(15-9-22-16(18)10-21-15)8-14(19)17(20-2)23-11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3/b12-8+,17-14-.
What are the key properties of N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine?
N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine has a molecular weight of 331.78 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-(5-chloropyrazin-2-yl)-2-fluoro-1-phenylmethoxypenta-1,3-dienyl]methanimine is sourced from PubChem (CID 167162381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).