1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine

C31H35FN2 — CID 70188436

IUPAC1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine
SMILESC=CCCCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CCCCC)cc2)c(F)c1
InChIInChI=1S/C31H35FN2/c1-3-5-7-9-13-27-14-10-11-15-29(27)24-34-33-23-26-18-21-30(31(32)22-26)28-19-16-25(17-20-28)12-8-6-4-2/h3,10-11,14-24H,1,4-9,12-13H2,2H3
InChIKeyAXPNAOHQFOASAL-UHFFFAOYSA-N
MW454.63 g/mol
LogP8.58
Rot. Bonds13

About 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine

1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine (PubChem CID 70188436) has the molecular formula C31H35FN2 and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine
PubChem CID70188436
Molecular FormulaC31H35FN2
Molecular Weight454.63 g/mol
Exact Mass454.28
IUPAC Name1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine
SMILESC=CCCCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CCCCC)cc2)c(F)c1
InChIInChI=1S/C31H35FN2/c1-3-5-7-9-13-27-14-10-11-15-29(27)24-34-33-23-26-18-21-30(31(32)22-26)28-19-16-25(17-20-28)12-8-6-4-2/h3,10-11,14-24H,1,4-9,12-13H2,2H3
InChIKeyAXPNAOHQFOASAL-UHFFFAOYSA-N
XLogP8.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine
CID 70188653
1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine
CID 70191067
N-[(2-ethylphenyl)methylideneamino]-1-[3-fluoro-4-(4-pentylphenyl)phenyl]methanimine
CID 70190968
1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hexylphenyl)methylideneamino]methanimine
CID 70188686
N-[[4-(4-butylphenyl)-3-fluorophenyl]methylideneamino]-1-(4-hept-6-enylphenyl)methanimine
CID 54176611
1-(4-but-3-enylphenyl)-N-[[4-(4-butylphenyl)-3-fluorophenyl]methylideneamino]methanimine
CID 54260600
1-(4-but-3-enylphenyl)-N-[[4-(4-ethylphenyl)-3-fluorophenyl]methylideneamino]methanimine
CID 54082763
1-(4-but-3-enylphenyl)-N-[[4-(2-fluoro-4-methylphenyl)phenyl]methylideneamino]methanimine
CID 54281249
(E)-N-[(E)-(4-ethyl-3-fluorophenyl)methylideneamino]-1-(4-pentylphenyl)methanimine
CID 19368563
(E)-N-[(E)-(3-fluoro-4-methylphenyl)methylideneamino]-1-(4-pentylphenyl)methanimine
CID 19368301
N-[(3,5-difluoro-4-methylphenyl)methylideneamino]-1-(4-pentylphenyl)methanimine
CID 54337056
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine?
The IUPAC name of 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine (CID 70188436) is 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine.
What is the SMILES notation for 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine?
The canonical SMILES for 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine is C=CCCCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CCCCC)cc2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine?
The InChIKey is AXPNAOHQFOASAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2/c1-3-5-7-9-13-27-14-10-11-15-29(27)24-34-33-23-26-18-21-30(31(32)22-26)28-19-16-25(17-20-28)12-8-6-4-2/h3,10-11,14-24H,1,4-9,12-13H2,2H3.
What are the key properties of 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine?
1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine has a molecular weight of 454.63 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine is sourced from PubChem (CID 70188436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).