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

C28H26O6 — CID 23539246

IUPAC2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCc2ccc(C)cc2)c(O)c1
InChIInChI=1S/C28H26O6/c1-17-4-6-18(7-5-17)16-34-24-13-10-20(14-23(24)30)26-25(32-2)15-22(28(33-3)27(26)31)19-8-11-21(29)12-9-19/h4-15,29-31H,16H2,1-3H3
InChIKeyQTEILUXGHDOVQV-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.04
Rot. Bonds7

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

2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23539246) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
PubChem CID23539246
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCc2ccc(C)cc2)c(O)c1
InChIInChI=1S/C28H26O6/c1-17-4-6-18(7-5-17)16-34-24-13-10-20(14-23(24)30)26-25(32-2)15-22(28(33-3)27(26)31)19-8-11-21(29)12-9-19/h4-15,29-31H,16H2,1-3H3
InChIKeyQTEILUXGHDOVQV-UHFFFAOYSA-N
XLogP6.04
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.04
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-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (CID 23539246) is 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCc2ccc(C)cc2)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is QTEILUXGHDOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O6/c1-17-4-6-18(7-5-17)16-34-24-13-10-20(14-23(24)30)26-25(32-2)15-22(28(33-3)27(26)31)19-8-11-21(29)12-9-19/h4-15,29-31H,16H2,1-3H3.
What are the key properties of 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 458.51 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).