2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol

C36H36O4 — CID 155043172

IUPAC2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol
SMILESC=C(/C(O)=C\C=C(/C)c1ccc(O)cc1)C(c1ccc(CCCC)cc1)c1cc(-c2ccc(O)cc2)ccc1O
InChIInChI=1S/C36H36O4/c1-4-5-6-26-8-10-29(11-9-26)36(25(3)34(39)21-7-24(2)27-12-17-31(37)18-13-27)33-23-30(16-22-35(33)40)28-14-19-32(38)20-15-28/h7-23,36-40H,3-6H2,1-2H3/b24-7+,34-21+
InChIKeyBUUPUJGTUOGLIQ-OCSPACHLSA-N
MW532.68 g/mol
LogP9.05
Rot. Bonds10

About 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol

2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol (PubChem CID 155043172) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol.

Molecular Properties

Compound Name2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol
PubChem CID155043172
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol
SMILESC=C(/C(O)=C\C=C(/C)c1ccc(O)cc1)C(c1ccc(CCCC)cc1)c1cc(-c2ccc(O)cc2)ccc1O
InChIInChI=1S/C36H36O4/c1-4-5-6-26-8-10-29(11-9-26)36(25(3)34(39)21-7-24(2)27-12-17-31(37)18-13-27)33-23-30(16-22-35(33)40)28-14-19-32(38)20-15-28/h7-23,36-40H,3-6H2,1-2H3/b24-7+,34-21+
InChIKeyBUUPUJGTUOGLIQ-OCSPACHLSA-N
XLogP9.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol?
The IUPAC name of 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol (CID 155043172) is 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol.
What is the SMILES notation for 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol?
The canonical SMILES for 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol is C=C(/C(O)=C\C=C(/C)c1ccc(O)cc1)C(c1ccc(CCCC)cc1)c1cc(-c2ccc(O)cc2)ccc1O.
What is the InChIKey of 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol?
The InChIKey is BUUPUJGTUOGLIQ-OCSPACHLSA-N. The full InChI is InChI=1S/C36H36O4/c1-4-5-6-26-8-10-29(11-9-26)36(25(3)34(39)21-7-24(2)27-12-17-31(37)18-13-27)33-23-30(16-22-35(33)40)28-14-19-32(38)20-15-28/h7-23,36-40H,3-6H2,1-2H3/b24-7+,34-21+.
What are the key properties of 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol?
2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol has a molecular weight of 532.68 g/mol, XLogP of 9.05, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-1-(4-butylphenyl)-3-hydroxy-6-(4-hydroxyphenyl)-2-methylidenehepta-3,5-dienyl]-4-(4-hydroxyphenyl)phenol is sourced from PubChem (CID 155043172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).