methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate

C20H20FNO2 — CID 129156923

IUPACmethyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate
SMILESCO/C(C)=N/C=C(\C=C\C(O)c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C20H20FNO2/c1-15(24-2)22-14-18(16-7-4-3-5-8-16)11-12-20(23)17-9-6-10-19(21)13-17/h3-14,20,23H,1-2H3/b12-11+,18-14+,22-15+
InChIKeyGSPLBDWCHQIYFE-KEVWAFRHSA-N
MW325.38 g/mol
LogP4.52
Rot. Bonds5

About methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate

methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate (PubChem CID 129156923) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate.

Molecular Properties

Compound Namemethyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate
PubChem CID129156923
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Namemethyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate
SMILESCO/C(C)=N/C=C(\C=C\C(O)c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C20H20FNO2/c1-15(24-2)22-14-18(16-7-4-3-5-8-16)11-12-20(23)17-9-6-10-19(21)13-17/h3-14,20,23H,1-2H3/b12-11+,18-14+,22-15+
InChIKeyGSPLBDWCHQIYFE-KEVWAFRHSA-N
XLogP4.52
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate?
The IUPAC name of methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate (CID 129156923) is methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate.
What is the SMILES notation for methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate?
The canonical SMILES for methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate is CO/C(C)=N/C=C(\C=C\C(O)c1cccc(F)c1)c1ccccc1.
What is the InChIKey of methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate?
The InChIKey is GSPLBDWCHQIYFE-KEVWAFRHSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-15(24-2)22-14-18(16-7-4-3-5-8-16)11-12-20(23)17-9-6-10-19(21)13-17/h3-14,20,23H,1-2H3/b12-11+,18-14+,22-15+.
What are the key properties of methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate?
methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate has a molecular weight of 325.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1E,3E)-5-(3-fluorophenyl)-5-hydroxy-2-phenylpenta-1,3-dienyl]ethanimidate is sourced from PubChem (CID 129156923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).