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

C29H28O5 — CID 11282492

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

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

3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol (PubChem CID 11282492) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
PubChem CID11282492
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
SMILESCOc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cccc(O)c2)c1Cc1ccc(O)cc1
InChIInChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3
InChIKeyDSCBUYFNNVREGM-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The IUPAC name of 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol (CID 11282492) is 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol is COc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cccc(O)c2)c1Cc1ccc(O)cc1.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
The InChIKey is DSCBUYFNNVREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3.
What are the key properties of 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol?
3-[2-(3-hydroxyphenyl)ethyl]-2,4-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]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol is sourced from PubChem (CID 11282492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).