1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine

C29H31FN2 — CID 70191067

IUPAC1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine
SMILESC=CCCCCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CC)cc2)c(F)c1
InChIInChI=1S/C29H31FN2/c1-3-5-6-7-8-11-25-12-9-10-13-27(25)22-32-31-21-24-16-19-28(29(30)20-24)26-17-14-23(4-2)15-18-26/h3,9-10,12-22H,1,4-8,11H2,2H3
InChIKeyYIGIMQQVBYJDFZ-UHFFFAOYSA-N
MW426.58 g/mol
LogP7.80
Rot. Bonds11

About 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine

1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine (PubChem CID 70191067) has the molecular formula C29H31FN2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine
PubChem CID70191067
Molecular FormulaC29H31FN2
Molecular Weight426.58 g/mol
Exact Mass426.25
IUPAC Name1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine
SMILESC=CCCCCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CC)cc2)c(F)c1
InChIInChI=1S/C29H31FN2/c1-3-5-6-7-8-11-25-12-9-10-13-27(25)22-32-31-21-24-16-19-28(29(30)20-24)26-17-14-23(4-2)15-18-26/h3,9-10,12-22H,1,4-8,11H2,2H3
InChIKeyYIGIMQQVBYJDFZ-UHFFFAOYSA-N
XLogP7.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 57.80
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine?
The IUPAC name of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine (CID 70191067) is 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine?
The canonical SMILES for 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine is C=CCCCCCc1ccccc1C=NN=Cc1ccc(-c2ccc(CC)cc2)c(F)c1.
What is the InChIKey of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine?
The InChIKey is YIGIMQQVBYJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2/c1-3-5-6-7-8-11-25-12-9-10-13-27(25)22-32-31-21-24-16-19-28(29(30)20-24)26-17-14-23(4-2)15-18-26/h3,9-10,12-22H,1,4-8,11H2,2H3.
What are the key properties of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine?
1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine has a molecular weight of 426.58 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-3-fluorophenyl]-N-[(2-hept-6-enylphenyl)methylideneamino]methanimine is sourced from PubChem (CID 70191067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).