4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol

C22H17N3O5 — CID 135490907

IUPAC4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESCOc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)cc1
InChIInChI=1S/C22H17N3O5/c1-30-15-6-2-12(3-7-15)20-23-21(16-8-4-13(26)10-18(16)28)25-22(24-20)17-9-5-14(27)11-19(17)29/h2-11,26-29H,1H3
InChIKeyJLUNJUVGBLZKPE-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.70
Rot. Bonds4

About 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol

4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol (PubChem CID 135490907) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
PubChem CID135490907
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESCOc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)cc1
InChIInChI=1S/C22H17N3O5/c1-30-15-6-2-12(3-7-15)20-23-21(16-8-4-13(26)10-18(16)28)25-22(24-20)17-9-5-14(27)11-19(17)29/h2-11,26-29H,1H3
InChIKeyJLUNJUVGBLZKPE-UHFFFAOYSA-N
XLogP3.70
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol (CID 135490907) is 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol is COc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)cc1.
What is the InChIKey of 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The InChIKey is JLUNJUVGBLZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-30-15-6-2-12(3-7-15)20-23-21(16-8-4-13(26)10-18(16)28)25-22(24-20)17-9-5-14(27)11-19(17)29/h2-11,26-29H,1H3.
What are the key properties of 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol has a molecular weight of 403.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 135490907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).