N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine

C31H35FN2 — CID 70188653

IUPACN-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine
SMILESC=CCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CCCCCCC)cc2)c(F)c1
InChIInChI=1S/C31H35FN2/c1-3-5-7-8-9-12-25-16-19-28(20-17-25)30-21-18-26(22-31(30)32)23-33-34-24-29-15-11-10-14-27(29)13-6-4-2/h4,10-11,14-24H,2-3,5-9,12-13H2,1H3
InChIKeyUURZAJZROWHOMC-UHFFFAOYSA-N
MW454.63 g/mol
LogP8.58
Rot. Bonds13

About N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine

N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine (PubChem CID 70188653) has the molecular formula C31H35FN2 and a molecular weight of 454.63 g/mol. Its IUPAC name is N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine
PubChem CID70188653
Molecular FormulaC31H35FN2
Molecular Weight454.63 g/mol
Exact Mass454.28
IUPAC NameN-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine
SMILESC=CCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CCCCCCC)cc2)c(F)c1
InChIInChI=1S/C31H35FN2/c1-3-5-7-8-9-12-25-16-19-28(20-17-25)30-21-18-26(22-31(30)32)23-33-34-24-29-15-11-10-14-27(29)13-6-4-2/h4,10-11,14-24H,2-3,5-9,12-13H2,1H3
InChIKeyUURZAJZROWHOMC-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

1-[3-fluoro-4-(4-pentylphenyl)phenyl]-N-[(2-hex-5-enylphenyl)methylideneamino]methanimine
CID 70188436
N-[(2-ethylphenyl)methylideneamino]-1-[3-fluoro-4-(4-pentylphenyl)phenyl]methanimine
CID 70190968
1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine
CID 70191067
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
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
(E)-N-[(E)-(3-fluoro-4-methylphenyl)methylideneamino]-1-(4-pentylphenyl)methanimine
CID 19368301

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine?
The IUPAC name of N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine (CID 70188653) is N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine.
What is the SMILES notation for N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine?
The canonical SMILES for N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine is C=CCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CCCCCCC)cc2)c(F)c1.
What is the InChIKey of N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine?
The InChIKey is UURZAJZROWHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2/c1-3-5-7-8-9-12-25-16-19-28(20-17-25)30-21-18-26(22-31(30)32)23-33-34-24-29-15-11-10-14-27(29)13-6-4-2/h4,10-11,14-24H,2-3,5-9,12-13H2,1H3.
What are the key properties of N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine?
N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]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 N-[(2-but-3-enylphenyl)methylideneamino]-1-[3-fluoro-4-(4-heptylphenyl)phenyl]methanimine is sourced from PubChem (CID 70188653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).