2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

C25H28O6 — CID 23538433

IUPAC2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCCC(C)C)c(O)c1
InChIInChI=1S/C25H28O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-10,13-15,26-28H,11-12H2,1-4H3
InChIKeyPOEKKJCHWMZOCD-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.58
Rot. Bonds8

About 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23538433) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
PubChem CID23538433
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCCC(C)C)c(O)c1
InChIInChI=1S/C25H28O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-10,13-15,26-28H,11-12H2,1-4H3
InChIKeyPOEKKJCHWMZOCD-UHFFFAOYSA-N
XLogP5.58
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (CID 23538433) is 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCCC(C)C)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is POEKKJCHWMZOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-10,13-15,26-28H,11-12H2,1-4H3.
What are the key properties of 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 424.49 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(3-methylbutoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23538433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).