2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol

C29H28O5 — CID 54381112

IUPAC2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol
SMILESC=COc1ccc(Cc2cc(C)cc(Cc3ccc(OC=C)cc3OC=C)c2OC=C)c(O)c1
InChIInChI=1S/C29H28O5/c1-6-31-25-12-10-21(27(30)18-25)16-23-14-20(5)15-24(29(23)34-9-4)17-22-11-13-26(32-7-2)19-28(22)33-8-3/h6-15,18-19,30H,1-4,16-17H2,5H3
InChIKeyUZYLQQIQMLIDJI-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.97
Rot. Bonds12

About 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol

2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol (PubChem CID 54381112) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol.

Molecular Properties

Compound Name2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol
PubChem CID54381112
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol
SMILESC=COc1ccc(Cc2cc(C)cc(Cc3ccc(OC=C)cc3OC=C)c2OC=C)c(O)c1
InChIInChI=1S/C29H28O5/c1-6-31-25-12-10-21(27(30)18-25)16-23-14-20(5)15-24(29(23)34-9-4)17-22-11-13-26(32-7-2)19-28(22)33-8-3/h6-15,18-19,30H,1-4,16-17H2,5H3
InChIKeyUZYLQQIQMLIDJI-UHFFFAOYSA-N
XLogP6.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol?
The IUPAC name of 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol (CID 54381112) is 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol.
What is the SMILES notation for 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol?
The canonical SMILES for 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol is C=COc1ccc(Cc2cc(C)cc(Cc3ccc(OC=C)cc3OC=C)c2OC=C)c(O)c1.
What is the InChIKey of 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol?
The InChIKey is UZYLQQIQMLIDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-6-31-25-12-10-21(27(30)18-25)16-23-14-20(5)15-24(29(23)34-9-4)17-22-11-13-26(32-7-2)19-28(22)33-8-3/h6-15,18-19,30H,1-4,16-17H2,5H3.
What are the key properties of 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol?
2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol has a molecular weight of 456.54 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2,4-bis(ethenoxy)phenyl]methyl]-2-ethenoxy-5-methylphenyl]methyl]-5-ethenoxyphenol is sourced from PubChem (CID 54381112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).