4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol

C31H33NO2 — CID 163988255

IUPAC4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol
SMILESC=N/C(=C\C(=C/C(=C/C)c1cc(C)c(O)c(C)c1)c1ccc(C)cc1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C31H33NO2/c1-8-24(26-13-20(3)30(33)21(4)14-26)17-27(25-11-9-19(2)10-12-25)18-29(32-7)28-15-22(5)31(34)23(6)16-28/h8-18,33-34H,7H2,1-6H3/b24-8-,27-17+,29-18-
InChIKeyTYGVGNSCLQUJRU-GVCZZDSQSA-N
MW451.61 g/mol
LogP7.87
Rot. Bonds6

About 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol

4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol (PubChem CID 163988255) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol
PubChem CID163988255
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol
SMILESC=N/C(=C\C(=C/C(=C/C)c1cc(C)c(O)c(C)c1)c1ccc(C)cc1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C31H33NO2/c1-8-24(26-13-20(3)30(33)21(4)14-26)17-27(25-11-9-19(2)10-12-25)18-29(32-7)28-15-22(5)31(34)23(6)16-28/h8-18,33-34H,7H2,1-6H3/b24-8-,27-17+,29-18-
InChIKeyTYGVGNSCLQUJRU-GVCZZDSQSA-N
XLogP7.87
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol?
The IUPAC name of 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol (CID 163988255) is 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol is C=N/C(=C\C(=C/C(=C/C)c1cc(C)c(O)c(C)c1)c1ccc(C)cc1)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol?
The InChIKey is TYGVGNSCLQUJRU-GVCZZDSQSA-N. The full InChI is InChI=1S/C31H33NO2/c1-8-24(26-13-20(3)30(33)21(4)14-26)17-27(25-11-9-19(2)10-12-25)18-29(32-7)28-15-22(5)31(34)23(6)16-28/h8-18,33-34H,7H2,1-6H3/b24-8-,27-17+,29-18-.
What are the key properties of 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol?
4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol has a molecular weight of 451.61 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E,6Z)-7-(4-hydroxy-3,5-dimethylphenyl)-7-(methylideneamino)-5-(4-methylphenyl)hepta-2,4,6-trien-3-yl]-2,6-dimethylphenol is sourced from PubChem (CID 163988255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).