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

C26H23NO6 — CID 23539239

IUPAC5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCc2ccncc2)c(O)c1
InChIInChI=1S/C26H23NO6/c1-31-23-14-20(17-3-6-19(28)7-4-17)26(32-2)25(30)24(23)18-5-8-22(21(29)13-18)33-15-16-9-11-27-12-10-16/h3-14,28-30H,15H2,1-2H3
InChIKeyDCJGKVRFLARHCX-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.13
Rot. Bonds7

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

5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol (PubChem CID 23539239) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
PubChem CID23539239
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCc2ccncc2)c(O)c1
InChIInChI=1S/C26H23NO6/c1-31-23-14-20(17-3-6-19(28)7-4-17)26(32-2)25(30)24(23)18-5-8-22(21(29)13-18)33-15-16-9-11-27-12-10-16/h3-14,28-30H,15H2,1-2H3
InChIKeyDCJGKVRFLARHCX-UHFFFAOYSA-N
XLogP5.13
TPSA101.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol?
The IUPAC name of 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol (CID 23539239) is 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol.
What is the SMILES notation for 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol?
The canonical SMILES for 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCc2ccncc2)c(O)c1.
What is the InChIKey of 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol?
The InChIKey is DCJGKVRFLARHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-31-23-14-20(17-3-6-19(28)7-4-17)26(32-2)25(30)24(23)18-5-8-22(21(29)13-18)33-15-16-9-11-27-12-10-16/h3-14,28-30H,15H2,1-2H3.
What are the key properties of 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol?
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol has a molecular weight of 445.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol is sourced from PubChem (CID 23539239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).