3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol

C29H28O5 — CID 102316584

IUPAC3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
SMILESCOc1cc(CCc2cccc(O)c2)c(Cc2ccc(O)cc2)c(O)c1Cc1ccc(O)cc1
InChIInChI=1S/C29H28O5/c1-34-28-18-22(10-5-19-3-2-4-25(32)15-19)26(16-20-6-11-23(30)12-7-20)29(33)27(28)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3
InChIKeySMIOMOUCRHKNNB-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.48
Rot. Bonds8

About 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol

3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol (PubChem CID 102316584) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
PubChem CID102316584
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
SMILESCOc1cc(CCc2cccc(O)c2)c(Cc2ccc(O)cc2)c(O)c1Cc1ccc(O)cc1
InChIInChI=1S/C29H28O5/c1-34-28-18-22(10-5-19-3-2-4-25(32)15-19)26(16-20-6-11-23(30)12-7-20)29(33)27(28)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3
InChIKeySMIOMOUCRHKNNB-UHFFFAOYSA-N
XLogP5.48
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
3-[2-(3-hydroxyphenyl)ethenyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxybenzene-1,4-diol
CID 91046809
4-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465876
4-[2-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
CID 172871317
4-[2-[4-[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]phenol
CID 172871379
2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
CID 22986328
4-[2-[5-[5-[2-(4-hydroxyphenyl)ethyl]-2,4-dimethoxyphenyl]-2,4-dimethoxyphenyl]ethyl]phenol
CID 172870584
4-[2-[4-[4-[2-(4-hydroxyphenyl)ethyl]-3-methoxyphenyl]-2-methoxyphenyl]ethyl]phenol
CID 172870671
2-benzyl-1-methoxy-3-(2-phenylethyl)benzene
CID 173327548
2-[2-(3-hydroxyphenyl)ethyl]phenol
CID 10560581
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
5-[[2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenyl]methyl]benzene-1,3-diol
CID 174989705

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The IUPAC name of 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol (CID 102316584) is 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol is COc1cc(CCc2cccc(O)c2)c(Cc2ccc(O)cc2)c(O)c1Cc1ccc(O)cc1.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The InChIKey is SMIOMOUCRHKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-34-28-18-22(10-5-19-3-2-4-25(32)15-19)26(16-20-6-11-23(30)12-7-20)29(33)27(28)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3.
What are the key properties of 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol has a molecular weight of 456.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol is sourced from PubChem (CID 102316584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).