(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine

C25H27FN2 — CID 129170100

IUPAC(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine
SMILESC/C=C/C=C\C(CC)=N\C=C\c1ccc(-c2cc(F)ccc2C)cc1/C=N/C
InChIInChI=1S/C25H27FN2/c1-5-7-8-9-24(6-2)28-15-14-20-11-12-21(16-22(20)18-27-4)25-17-23(26)13-10-19(25)3/h5,7-18H,6H2,1-4H3/b7-5+,9-8-,15-14+,27-18+,28-24+
InChIKeyQHKRGCGVFBLHGL-MBTAJNFMSA-N
MW374.50 g/mol
LogP6.80
Rot. Bonds7

About (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine

(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine (PubChem CID 129170100) has the molecular formula C25H27FN2 and a molecular weight of 374.50 g/mol. Its IUPAC name is (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine.

Molecular Properties

Compound Name(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine
PubChem CID129170100
Molecular FormulaC25H27FN2
Molecular Weight374.50 g/mol
Exact Mass374.22
IUPAC Name(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine
SMILESC/C=C/C=C\C(CC)=N\C=C\c1ccc(-c2cc(F)ccc2C)cc1/C=N/C
InChIInChI=1S/C25H27FN2/c1-5-7-8-9-24(6-2)28-15-14-20-11-12-21(16-22(20)18-27-4)25-17-23(26)13-10-19(25)3/h5,7-18H,6H2,1-4H3/b7-5+,9-8-,15-14+,27-18+,28-24+
InChIKeyQHKRGCGVFBLHGL-MBTAJNFMSA-N
XLogP6.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine?
The IUPAC name of (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine (CID 129170100) is (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine.
What is the SMILES notation for (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine?
The canonical SMILES for (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine is C/C=C/C=C\C(CC)=N\C=C\c1ccc(-c2cc(F)ccc2C)cc1/C=N/C.
What is the InChIKey of (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine?
The InChIKey is QHKRGCGVFBLHGL-MBTAJNFMSA-N. The full InChI is InChI=1S/C25H27FN2/c1-5-7-8-9-24(6-2)28-15-14-20-11-12-21(16-22(20)18-27-4)25-17-23(26)13-10-19(25)3/h5,7-18H,6H2,1-4H3/b7-5+,9-8-,15-14+,27-18+,28-24+.
What are the key properties of (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine?
(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine has a molecular weight of 374.50 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine is sourced from PubChem (CID 129170100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).