3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid

C27H23NO8 — CID 23538877

IUPAC3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(OCc2ccccn2)c(C(=O)O)c1
InChIInChI=1S/C27H23NO8/c1-34-22-13-19(15-6-8-18(29)9-7-15)26(35-2)24(31)23(22)16-11-20(27(32)33)25(21(30)12-16)36-14-17-5-3-4-10-28-17/h3-13,29-31H,14H2,1-2H3,(H,32,33)
InChIKeyZAFKUSAPSXCFJX-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.83
Rot. Bonds8

About 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid

3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid (PubChem CID 23538877) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
PubChem CID23538877
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(OCc2ccccn2)c(C(=O)O)c1
InChIInChI=1S/C27H23NO8/c1-34-22-13-19(15-6-8-18(29)9-7-15)26(35-2)24(31)23(22)16-11-20(27(32)33)25(21(30)12-16)36-14-17-5-3-4-10-28-17/h3-13,29-31H,14H2,1-2H3,(H,32,33)
InChIKeyZAFKUSAPSXCFJX-UHFFFAOYSA-N
XLogP4.83
TPSA138.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid (CID 23538877) is 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(OCc2ccccn2)c(C(=O)O)c1.
What is the InChIKey of 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
The InChIKey is ZAFKUSAPSXCFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c1-34-22-13-19(15-6-8-18(29)9-7-15)26(35-2)24(31)23(22)16-11-20(27(32)33)25(21(30)12-16)36-14-17-5-3-4-10-28-17/h3-13,29-31H,14H2,1-2H3,(H,32,33).
What are the key properties of 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid?
3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid has a molecular weight of 489.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 23538877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).