5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol

C28H26O5 — CID 172870724

IUPAC5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol
SMILESOc1ccc(CCc2cc(O)c(Oc3cccc(CCc4cccc(O)c4)c3)c(O)c2)cc1
InChIInChI=1S/C28H26O5/c29-23-13-11-19(12-14-23)7-10-22-17-26(31)28(27(32)18-22)33-25-6-2-4-21(16-25)9-8-20-3-1-5-24(30)15-20/h1-6,11-18,29-32H,7-10H2
InChIKeySQTNHXSWWLQPPE-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.87
Rot. Bonds8

About 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol

5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol (PubChem CID 172870724) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol
PubChem CID172870724
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol
SMILESOc1ccc(CCc2cc(O)c(Oc3cccc(CCc4cccc(O)c4)c3)c(O)c2)cc1
InChIInChI=1S/C28H26O5/c29-23-13-11-19(12-14-23)7-10-22-17-26(31)28(27(32)18-22)33-25-6-2-4-21(16-25)9-8-20-3-1-5-24(30)15-20/h1-6,11-18,29-32H,7-10H2
InChIKeySQTNHXSWWLQPPE-UHFFFAOYSA-N
XLogP5.87
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 172871202
3-[2-(3-hydroxyphenyl)ethyl]-5-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol
CID 172871078
4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol
CID 10646095
4-[[3-[3-[(4-hydroxyphenyl)methyl]phenoxy]phenyl]methyl]phenol
CID 101277634
2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(4-hydroxyphenyl)ethyl]phenol
CID 172871207
4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
CID 172871317
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
3-[4-[[4-(3-hydroxyphenoxy)phenyl]methyl]phenoxy]phenol
CID 153483727
5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol
CID 172870789
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
2-methoxy-3-[2-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]-5-[2-(3-methoxyphenyl)ethyl]phenol
CID 172871276

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol?
The IUPAC name of 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol (CID 172870724) is 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol is Oc1ccc(CCc2cc(O)c(Oc3cccc(CCc4cccc(O)c4)c3)c(O)c2)cc1.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol?
The InChIKey is SQTNHXSWWLQPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c29-23-13-11-19(12-14-23)7-10-22-17-26(31)28(27(32)18-22)33-25-6-2-4-21(16-25)9-8-20-3-1-5-24(30)15-20/h1-6,11-18,29-32H,7-10H2.
What are the key properties of 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol?
5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol has a molecular weight of 442.51 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)ethyl]-2-[3-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,3-diol is sourced from PubChem (CID 172870724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).