3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol

C25H30O4 — CID 78078052

IUPAC3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(C=Cc2cc(O)cc(OCC=C(C)C)c2CC=C(C)C)ccc1O
InChIInChI=1S/C25H30O4/c1-17(2)6-10-22-20(9-7-19-8-11-23(27)25(14-19)28-5)15-21(26)16-24(22)29-13-12-18(3)4/h6-9,11-12,14-16,26-27H,10,13H2,1-5H3
InChIKeyHELMMTBJLZBXPC-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.13
Rot. Bonds8

About 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol

3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol (PubChem CID 78078052) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol
PubChem CID78078052
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(C=Cc2cc(O)cc(OCC=C(C)C)c2CC=C(C)C)ccc1O
InChIInChI=1S/C25H30O4/c1-17(2)6-10-22-20(9-7-19-8-11-23(27)25(14-19)28-5)15-21(26)16-24(22)29-13-12-18(3)4/h6-9,11-12,14-16,26-27H,10,13H2,1-5H3
InChIKeyHELMMTBJLZBXPC-UHFFFAOYSA-N
XLogP6.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
CID 160712889
3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
CID 156540053
2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid
CID 156540031
2-amino-N-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyphenyl]acetamide
CID 156540049
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
2-methoxy-4-[2-[3-(3-methylbut-2-enoxy)-5-propoxyphenyl]ethenyl]phenol
CID 156539988
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
4-bromo-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methylphenol
CID 156557949
2-ethoxy-4-[2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]phenol
CID 166173179
3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol?
The IUPAC name of 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol (CID 78078052) is 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol is COc1cc(C=Cc2cc(O)cc(OCC=C(C)C)c2CC=C(C)C)ccc1O.
What is the InChIKey of 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol?
The InChIKey is HELMMTBJLZBXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-17(2)6-10-22-20(9-7-19-8-11-23(27)25(14-19)28-5)15-21(26)16-24(22)29-13-12-18(3)4/h6-9,11-12,14-16,26-27H,10,13H2,1-5H3.
What are the key properties of 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol?
3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol has a molecular weight of 394.51 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 78078052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).