N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine

C34H36FN — CID 144501458

IUPACN-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine
SMILESC=C/C(=C\C=C/C)C(=C)/N=C(/Cc1ccc(C)cc1CCC)c1cc(-c2cccc(F)c2)ccc1C
InChIInChI=1S/C34H36FN/c1-7-10-13-27(9-3)26(6)36-34(23-31-18-16-24(4)20-28(31)12-8-2)33-22-30(19-17-25(33)5)29-14-11-15-32(35)21-29/h7,9-11,13-22H,3,6,8,12,23H2,1-2,4-5H3/b10-7-,27-13+,36-34-
InChIKeyYBXAXGBWAWSGJW-VMMAVBFZSA-N
MW477.67 g/mol
LogP9.30
Rot. Bonds10

About N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine

N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine (PubChem CID 144501458) has the molecular formula C34H36FN and a molecular weight of 477.67 g/mol. Its IUPAC name is N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine.

Molecular Properties

Compound NameN-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine
PubChem CID144501458
Molecular FormulaC34H36FN
Molecular Weight477.67 g/mol
Exact Mass477.28
IUPAC NameN-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine
SMILESC=C/C(=C\C=C/C)C(=C)/N=C(/Cc1ccc(C)cc1CCC)c1cc(-c2cccc(F)c2)ccc1C
InChIInChI=1S/C34H36FN/c1-7-10-13-27(9-3)26(6)36-34(23-31-18-16-24(4)20-28(31)12-8-2)33-22-30(19-17-25(33)5)29-14-11-15-32(35)21-29/h7,9-11,13-22H,3,6,8,12,23H2,1-2,4-5H3/b10-7-,27-13+,36-34-
InChIKeyYBXAXGBWAWSGJW-VMMAVBFZSA-N
XLogP9.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine?
The IUPAC name of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine (CID 144501458) is N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine.
What is the SMILES notation for N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine?
The canonical SMILES for N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine is C=C/C(=C\C=C/C)C(=C)/N=C(/Cc1ccc(C)cc1CCC)c1cc(-c2cccc(F)c2)ccc1C.
What is the InChIKey of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine?
The InChIKey is YBXAXGBWAWSGJW-VMMAVBFZSA-N. The full InChI is InChI=1S/C34H36FN/c1-7-10-13-27(9-3)26(6)36-34(23-31-18-16-24(4)20-28(31)12-8-2)33-22-30(19-17-25(33)5)29-14-11-15-32(35)21-29/h7,9-11,13-22H,3,6,8,12,23H2,1-2,4-5H3/b10-7-,27-13+,36-34-.
What are the key properties of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine?
N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine has a molecular weight of 477.67 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[5-(3-fluorophenyl)-2-methylphenyl]-2-(4-methyl-2-propylphenyl)ethanimine is sourced from PubChem (CID 144501458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).