1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine

C26H34N2O — CID 143795605

IUPAC1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine
SMILESC=Cc1cccnc1C(=C\C)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C26H34N2O/c1-10-18-13-12-14-27-23(18)22(11-2)28-17-19-15-20(25(3,4)5)16-21(24(19)29-9)26(6,7)8/h10-17H,1H2,2-9H3/b22-11+,28-17+
InChIKeyGBIGIJAKSJLRJM-XREWAEPLSA-N
MW390.57 g/mol
LogP6.81
Rot. Bonds5

About 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine

1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine (PubChem CID 143795605) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine
PubChem CID143795605
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine
SMILESC=Cc1cccnc1C(=C\C)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C26H34N2O/c1-10-18-13-12-14-27-23(18)22(11-2)28-17-19-15-20(25(3,4)5)16-21(24(19)29-9)26(6,7)8/h10-17H,1H2,2-9H3/b22-11+,28-17+
InChIKeyGBIGIJAKSJLRJM-XREWAEPLSA-N
XLogP6.81
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine?
The IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine (CID 143795605) is 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine?
The canonical SMILES for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine is C=Cc1cccnc1C(=C\C)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC.
What is the InChIKey of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine?
The InChIKey is GBIGIJAKSJLRJM-XREWAEPLSA-N. The full InChI is InChI=1S/C26H34N2O/c1-10-18-13-12-14-27-23(18)22(11-2)28-17-19-15-20(25(3,4)5)16-21(24(19)29-9)26(6,7)8/h10-17H,1H2,2-9H3/b22-11+,28-17+.
What are the key properties of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine?
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine has a molecular weight of 390.57 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[(E)-1-(3-ethenyl-2-pyridinyl)prop-1-enyl]methanimine is sourced from PubChem (CID 143795605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).